CSDB monomer namespace

The table lists residues present in the database and their occurencies.
Click to view occurencies and atomic patterns for different forms of each residue.
Column explanations are below the table.

To view a list of supported residue and superclass names (including those not present in the database) click here: Residue subdatabase dump

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Residue	Size	Type	Abundance	Structures	WURCSProton count / Atom types	Description
Glc	hex	ald	34089	17534	?2122h111112	glucose
b-D-Glcp a-D-Glcp ?-D-Glcp ?-D-Glc? b-?-Glcp ?-?-Glc? a-?-Glcp b-?-Glc? ?-?-Glcp a-D-Glc? b-D-Glc? a-?-Glc? b-D-Glcf a-L-Glcp a-D-Glcf b-L-Glcp ?-L-Glcp			23460 9140 605 236 143 111 87 84 70 58 43 28 11 6 4 2 1	13736 5049 368 228 67 24 57 26 42 42 43 21 5 6 3 2 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodo 3 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 6 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 4 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 2 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   ?oo??o 4 variants possible; use an icon →   ?oo??o [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodo
Ac	mva*		24758	11469	*OCC/3=O03	acetic acid
Ac			24758	11469	[CH3][C](=O)O   ad
Man	hex	ald	24085	6178	?1122h111112	mannose
a-D-Manp b-D-Manp a-?-Manp ?-D-Manp a-?-Man? ?-D-Man? b-?-Manp a-D-Man? ?-?-Manp a-L-Manp ?-?-Man? b-?-Man? b-D-Man? a-L-Man? b-D-Manf a-D-Manf b-L-Manp ?-L-Man? ?-L-Manp a-?-Manf b-?-Manf			18200 3800 723 478 238 175 138 127 47 43 32 29 19 15 10 4 2 2 1 1 1	4515 2527 232 282 54 175 112 83 39 36 17 19 19 3 6 4 2 2 1 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodo 2 variants possible; use an icon →   oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodo 4 variants possible; use an icon →   ?oo??o 3 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 2 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodo 4 variants possible; use an icon →   ?oo??o 4 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   ?oo??o [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1   ooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1   ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodo 3 variants possible; use an icon →   ?oo??o [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodo 2 variants possible; use an icon →   ooodoo 2 variants possible; use an icon →   ooodoo
Gal	hex	ald	17281	9254	?2112h111112	galactose
b-D-Galp a-D-Galp b-D-Galf ?-D-Galp a-D-Galf ?-D-Gal? ?-?-Galp b-D-Gal? b-?-Galp b-?-Galf a-D-Gal? a-?-Galp ?-?-Gal? ?-D-Galf b-?-Gal? a-?-Gal? ?-?-Galf a-L-Galp a-?-Galf ?-L-Galp			8035 5564 1980 440 183 132 132 124 120 109 106 95 67 55 41 33 29 18 10 8	5365 3755 1050 225 144 127 48 91 77 53 51 56 42 42 21 10 18 14 8 5	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodoo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodoo 3 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 2 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 2 variants possible; use an icon →   ooodoo 2 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   oooodo 6 variants possible; use an icon →   ?oo??o [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1   ooodoo 4 variants possible; use an icon →   ?oo??o 4 variants possible; use an icon →   ?oo??o 2 variants possible; use an icon →   ooodoo [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodo 2 variants possible; use an icon →   ooodoo [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodo
GlcN	hex	ald	13322	8202	?2122h_2*N111112	2-amino-2-deoxyglucose
b-D-GlcpN a-D-GlcpN ?-D-GlcpN ?-D-Glc?N b-D-Glc?N a-D-Glc?N b-?-GlcpN b-?-Glc?N ?-?-GlcpN a-?-GlcpN ?-?-Glc?N a-?-Glc?N a-L-GlcpN b-L-GlcpN			8090 4192 433 342 76 54 41 27 20 20 15 10 1 1	5817 3683 392 340 69 54 25 20 18 20 15 10 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodo 3 variants possible; use an icon →   ?no??o 2 variants possible; use an icon →   ?no??o 2 variants possible; use an icon →   ?no??o 2 variants possible; use an icon →   onoodo 4 variants possible; use an icon →   ?no??o 2 variants possible; use an icon →   onoodo 2 variants possible; use an icon →   onoodo 6 variants possible; use an icon →   ?no??o 4 variants possible; use an icon →   ?no??o [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onoodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onoodo
Rha	hex	ald	11151	6438	?1122m111113	6-deoxymannose (rhamnose)
a-L-Rhap a-D-Rhap b-L-Rhap ?-?-Rhap ?-L-Rhap b-D-Rhap a-?-Rhap ?-L-Rha? a-L-Rha? b-?-Rhap ?-?-Rha? b-L-Rha? a-?-Rha? b-?-Rha? ?-D-Rha? L-Rhaa ?-D-Rhap b-L-Rhaf a-D-Rha?			9269 661 515 161 133 128 115 80 33 19 17 4 3 3 3 3 2 1 1	5663 283 459 64 84 107 68 80 32 15 14 4 3 3 3 3 2 1 1	[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd 2 variants possible; use an icon →   oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodd 2 variants possible; use an icon →   oooodd 3 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   oooodd 6 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   ?oo??d 4 variants possible; use an icon →   ?oo??d 4 variants possible; use an icon →   ?oo??d 3 variants possible; use an icon →   ?oo??d [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O   Aooood [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodd [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1   ooodod 2 variants possible; use an icon →   ?oo??d
P	nsu*		10130	5477	*OPO*/3O/3=O	phosphoric acid
P			10130	5477	[1P](O)(O)(O)=O   a
Subst	*		8827	8542	@Subst	alias: another substituent
undecaprenol 2-aminopyridine O-antigen quillaic acid lineolon dolichol delphinidin O-methyl phosphamide (OHPO(NH2)OMe) digitoxigenin 3-aminopropanol bayogenin isorhamnetin genistein quinovic acid β-sitosterol protein astramembrangenin jujubogenin presenegenin des-O-methylanhydroicaritin core oligosaccharide gypsogenin medicagenic acid pelargonidin sordaricin 3,5-dihydroxydecanoic acid tigogenin protoaescigenin deacetylmetaplexigenin naringenin 25R-furost-5-en-3β,22α,26-triol pomolic acid cholesterol 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid oleandrigenin phenylethanol solasodine 25R-furost-5-en-3β,22,26-triol sarcostin aminopyridine daidzein isolineolon undecan-1,11-diol oleuropein aglycon core resveratrol ursolic acid barringtogenol C luteolin ruscogenin 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-tetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-ol alaninol gypsogenic acid pergularin primulagenin A 4-nitrophenol adenine calogenin saikogenin F anhydroicaritin harpagide aglycon rogerson aglycon salicyl alcohol 2-methylbut-3-en-2-ol 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 5-aminopentanol= SMILES NCCCCC{1}O aucubin aglycon diphytanol platycodigenin theasapogenol E (E)-2-(2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 15β-hydroxylineolon 5-aminopentanol caudatin cholest-5-ene-1β,3β,16β,22S-tetrol D-mandelonitrile emodin L-alaninol narthogenin propanolamine sarsasapogenin 2-aminobenzamide biotin eriodictyol eugenol gitogenin gitoxigenin hydroquinone oleanolic acid oxytrogenin quercetagetin strophanthidin 7,3',4'-trihydroxy-isoflavone caloporoside aglycon cis-p-coumaric acid cynanchogenin diosmetin ergosterol geraniol malvidin neoruscogenin proschiwalligenin PA3 pyrocincholic acid scutellarein sophoradiol yamogenin (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid 20S,24S-epoxy-dammaran-3β,6α,12β,25-tetrol 3,7,11,15,19,23,27-heptamethyl-octacosa-2Z,6Z,10Z,14Z,18E,22E,26-heptaen-1-ol 3β,6α,16β,24(S),25-pentahydroxycycloartane abrisapogenol E biotin-PEG6-amine cyclamiretin A duranterectoside aglycon furosta-5,25(27)-dien-1β,3β,22,26-tetrol paulic acid pennogenin piceol spergulagenic acid trans-zeatin tyrosol chichipegenin cichorigenin cotylenol hesperetin isonarthogenin isopimara-7,15-diene-3β,19-diol kudzusapogenol A nuatigenin uzarigenin 25R-5α-furostan-2α,3β,22,26-tetrol 25R-5α-furostan-3β,22,26-triol 25R-spirost-5-en-3β,26R-diol abrisapogenol B hexahydroxydiphenic acid hydroxyhebevinogenin isoliquiritigenin loganic acid aglycon petunidin phloretin phytolaccagenic acid piceatannol polygalacic acid protoprimulagenin A stigmasterol sweroside aglycon theveside aglycon tomatidine Δ16-digitoxigenin (+)-1-hydroxy-pinoresinol (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 25R-furost-5-en-1β,3β,22,26-tetrol 25R-spirost-5-en-3β,17α,26R-triol 3,4-dihydroxyphenylglycol 6-hydroxyluteolin acacetin baicalein dihydrozeatin hecogenin inner core naphthalene-1,4,5-triol neofusapyrone aglycon olean-12-en-3β,11α,16β,23,28-pentol saikogenin G tartronaldehydic acid acetal (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 10-hydroxy-oleoside aglycon 2,4-dihydroxy-6-pentadecanoylbenzoic acid 2-deoxystreptamine 23S,24S,25R-spirost-5-en-1β,3β,12β,23,24-pentol 25S-5β-furostan-3β,22α,26-triol 25S-ruscogenin 5,6,8-trihydroxy-7-amino-hexanoic amide 6-hydroxy-genistein 6E,10E,14Z-20-hydroxy-geranyllinalool acacic acid acacic acid 21,28-lactone agigenin akebonoic acid anagalligenin A ascosteroside C aglycon cannogenin chlorogenin cinnamic alcohol cleroda-3,14-dien-6S,13S-diol cyclocanthogenin DDMP demissidine formononetin isopimara-7,15-diene-2α,3β,19-triol lipid A matairesinol mesembryanthemoidigenic acid olean-12-en-3β,16α,28-triol-30-oic acid olean-12-en-3β,28-diol oleoside aglycon phialotide A, B, C, D aglycon protobassic acid protoconstipatic acid purine saikogenin E sinapic alcohol soyasapogenol E tricetin (+)-pinoresinol (-)-lyoniresinol 16-hydroxyisopimar-7-en-19-oic acid 16α-hydroxymedicagenic acid 2,4-dihydroxyphenol 2,4-dinitrophenol 25S-furost-5-en-3β,22,26-triol 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid 3,4-dihydroxy-cis-cinnamic acid 4-aminobutanol 5-aminopentanol= SMILES NCCCC{1}CO 6-mercaptohexan-1-ol 6R-linalool all-trans-crocetin chrysin chrysoeriol cis-resveratrol complogenin coniferyl alcohol ginsenoside Rh2(R) aglycon glaucogenin A gymnemagenin HT2 toxin mussaenosidic acid aglycon N-(2-hydroxyethyl)-2-aminoethylphosphonic acid okanin phenolphthiocerol dimycocerosate pinoresinol priverogenin B putrescine pyridoxine rubranol saikogenin D < untitled 0 > Δ16-adynerigenin (+)-taxifolin (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (S)-convolvulinolic acid (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one 12-hydroxy-all-trans-farnesol 12-hydroxysaphenic acid 1H-indole-2,3-diol 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,4,7-trihydroxy-1,4-benzoxazine-3(4H)-one 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] 25R-5α-furostan-3β,22α,26-triol 25S-5α-furostan-2α,3β,22,26-tetrol 3β,16α,22β-trihydroxy-23-oxooleana-12-ene-28-oic acid 4-epihederagenin 4-hydroxy-2-methylenebutanoic acid 4-methylumbelliferone, hymecromone 5-hydroxypyrogallol 6,7-trans-nerolidol 6-hydroxydaidzein 6-hydroxykaempferol 6R,9R-3-oxo-α-ionol 7-oxoisopimara-8(9),15-diene-3β,19β-diol alliogenin anagalligenin B aoba alcohol auramycinone betulafolienetetrol B blumenol C C13 lipid analog carbonic acid cerebronic acid chrysopanol cimigenol cis-zeatin cynafogenin dimerumic acid egonol enterobactin flavaprenin flavonol fusapyrone aglycon geniposidic acid aglycon gentiopicroside aglycon gentisein glycitein hypolaetin indole-3-acetic acid isoscutellarein longispinogenin machaerinic acid murolic acid nicotinic acid (N-linked) olean-12-en-2β,3β,28-triol outer core oxalic acid phenylacetothiohydroximate phialotide F, G, H aglycon pinocembrin pseudojujubogenin quercitin scandoside aglycon < untitled 1 > spirosta-5,25(27)-diene-1β,3β,23S,24S-tetrol spirosta-5,25(27)-diene-1β,3β,23S-triol sulfurmycinone unspecified moiety urdamycinone E aglycon yunganogenin C (+)-epipinoresinol (+)-syringaresinol (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (2S)-liquiritigenin (2S,3R)-3-hydroxy-2-methylbutanoic acid (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (2S,4S)-N-(1-carboxyethyl)alanine (E)-3-[4-oxyphenyl]prop-2-eneisonitrile (R)-3-aminobutyric acid (S)-peucedanol 11-(anthracen-9-ylmethoxy)undecan-1-diol 16-oxodammar-23-en-3β,20S,25,30-tetrol 2,16-dihydroxyhexadecanoic acid 2,4,5-trichlorophenol 2,4,7-triamino-5-hydroxyoctandioic acid 2,4-dichlorophenol 23-oxo-olean-12-en-3β,16α,22α,28-tetrol 23S,24S-dihydroxy-25S-ruscogenin 25S-5α-furostan-3β,22,26-triol 25S-5β-furostan-3β,22,26-triol 2S-aminododecanol 2β,23-dihydroxy-acacic acid 21,28-lactone 3,4,7,8-tetrahydroxy-ethylbenzene 3,4-dichloroaniline 3-oxo-isopimara-7(8),15-diene-19-ol 34-carboxyl-bacteriohopane-32,33-diol 4-azaoctane-1,8-diamine 4-hydroxy-benzyl-carbamate 5,5-trans-fused cyclic lactone euphane triterpene 5-hydroxy-2-(3-hydroxybutyl)-1,3,3-trimethylcyclohexene 5α-spirostan-2α,3β,6β-triol 6-allyl-1,3-benzodioxol-5-ol 6-deoxy-heptitol 6-hydroxyhexanoic acid 6-sulfanylhexanol 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxycoumarin 7-methyllumazine 8-epikingisidic acid aglycon 8E-decaene-4,6-diyn acrylic acid allo-murolic acid betanin carnemycin A, B, C aglycon cerevisterol cincholic acid CoA (substituted at S) collinsogenin coroglaucigenin damarenediol II debenzoylpaeoniflorigenin digoxigenin gossypetin hispidulin hosenkol A kijanolide lariciresinol laricytrin limocitrin liquiritic acid mogrol naphthalene-1,8-diol neogitogenin olean-12-en-2β,3β,16α,24-tetrol-28-oic acid olean-12-en-3β,16β,22β,24-tetrol periplogenin protobassic acid28 rotundic acid saikogenin B saikogenin C schidigeragenin C < untitled 2 > < untitled 3 > < untitled 4 > stemphol stillingic acid swertiamarine aglycon tenacigenin B viburtinoside II aglycon (+)-isolariciresinol (-)-rhododendrol (2S,3R,4E,8Z)-2-aminooctadeca-4,8-diene-1,3-diol (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (3R)-3-hydroxy-5-phenylpentanoic acid (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (6S,9S)-vomifoliol (E,E)-farnesol (R)-3-hydroxy-undecanoic acid (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (S)-4-hydroxymandelonitrile 1,4-dihydroxy-2-cyclopentene-1-carbonitrile 1-methyl -D-prolinamide 11-chloroarcyriaflavin A 125I Bolton-Hunter reagent 13-hydroxy-4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 13-hydroxymethyl-betolide 15-hydroxysarsasapogenin 16-epi-acacic acid 21,28-lactone 16-hydroxynorisopimar-7-en-4-ol 16α-hydroxygypsogenic acid 16α-hydroxyisolineolon 17-hydroxy-ricinoleic acid 18R-hydroxydihydroalloprotolichesterinic acid 18S-hydroxyneodihydroprotolichesterinic acid 19-hydroxyisopimara-7,15-dien-3-one 19-oxo-dammar-24-en-3β,20S-diol 1α,3β,16α,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,16β,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,24ξ,31-tetrahydroxy-24ξ-methyl-cycloartan-28-oic acid 2,2-dihydroxypropane 2,3,4-trihydroxybutanoic acid 2,3-dihydroxybenzoic acid 2,4,7-triamino-5-hydroxy-octane-1,8-dioic acid 2,6-dihydroxybenzoic acid 2'-hydroxybenzyl ester 2-heptyl-4,6-dihydroxybenzoic acid 20R-protopanaxatriol 20S,25-epoxy-dammaran-3β,6α,12β,24α-tetrol 21-deoxytrillenogenin 23-hydroxylongispinogenin 25R-furost-5-en-3β,17α,22,26-tetrol 25S-furost-5-en-3β,22α,26-triol 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid 2α,3α-dihydroxy-19-oxo-olean-12-en-28-oic acid 2α,3β,19α-trihydroxy-urs-12-en-23,28-dioic acid 3',4',5'-tridemethylpodophyllotoxin 3,7,11-trimethyl-dodeca-2E,6E,11S-dien-1,12-diol 3-O,23-methylenolean-12-en-3β,16α,23α-triol-28-oic acid 3β-tomatid-5-enol 4'-hydroxyflavanone 4,4'-diapolycopenedioic acid 4-(1,2-dihydroxyethyl)benzene-1,2-diol 4-(2-hydroxyethyl)-resorcinol 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol 4E,8E-sphingadienine-C18 5,6,7,8-tetrahydroxycoumarin 5,6-dihydrolineolon 5,7,8-trihydroxycoumarin 5,7-dihydroxy-2-isopropylchromone 5α-spirost-25(27)-en-1β,3α-diol 6,8-dihydroxy-3-hydroxymethylisocoumarin 6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid 6S-linalool 6α-hydroxygeniposidic acid aglycon 6β-hydroxy-boschnaloside aglycon 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxyflavone 8-aminooctyl-BODIPY conjugate 8-epidesacylcynaropicrin adynerigenin arabinogalactan arcyriaflavin A asperuloside aglycon azide brassicasterol brassinolide C28-HPA camelliagenin A campesterol castasterone catechol cis-miyabenol C clerosterol colletobredin aglycon conduritol F coniferol core oligosaccahride curcumin deacetylnomilinic acid deoxyneofusapyrone aglycon digitalis-like aglycon epicoccamide aglycon epipyrone aglycon F-16438 A aglycon halorosellin B aglycon hexadecanol hirsutanonol hosenkol B hovenolactone hypoxanthine ilexgenin B ilexosapogenin A indigotide B aglycon indigotide G, H aglycon lucidin lumichrome lunalide aglycon macrophyllosaponins aglycon maesasaponin core aglycon malbrancheogenin N-methyl-4-propyl-L-proline N6-isopent-2-enyladenine neotigogenin neriumogenin A nortangeretin olean-12-en-3β,11α,16α,23,28-pentol olean-12-en-3β,22β-diol-29-oic acid p-coumaric alcohol p-coumaryl alcohol pelargonin phenylethane-3,4,7,8-tetrol phloroglucinol polycavernoside A aglycon pregn-5-en-3β,20α-diol pregna-5,16-dien-1β,3β-diol-20-one serratagenic acid siaresinol < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > soladulcidine spinasta-7,22-diene strictosidinic acid aglycon syringaresinol syringetin thiophenol trans-zeatin (9-protonated) tricin urospermal A vanillic acid virescenoside V, Z14 aglycon vomifoliol woorenoside I-IV aglycon zearalenone γ-rhodomycinone (+)-abscisic acid (+)-corynomycolic acid (+)-fraxiresinol (+)-lariciresinol (+)-lyoniresinol (+)-medioresinol (+)-oleuropeic acid (+)-rhododendrol (+/-)-abscisic acid (-)-dehydrodiconiferyl alcohol (-)-olivil (20L,25R)-spirost-5-ene-3β-ol (20R,25R)-spirost-5-ene-3β-ol (22E)-ergosta-7,22-diene-3β,5α,6β-triol (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (25R)-5β-spirostan-3β-ol (25S)-furost-5-en-1β,3β,22,26-tetrol (2E,6E)-2,6-dimethyl-1-hydroxyocta-2,6-dien-8-ol (2R)-2-(1H-indol-3-yl)propanoic acid (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (3R)-oct-1-en-3-ol (3R,5R)-3,5-dihydroxydecanoic acid (3S,5R,6S,7E,9R)-5,6-epoxy-3,9-dihydroxy-7-megastigmene (3β,5β,25S)-furost-20(22)-en-3,26-diol (4S)-4,5,8-trihydroxytetralone (R)-peucedanol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (αR)-α,3,4,2',4'-pentahydroxydihydrochalcone 1-hydroxy-6R-linalool 1-hydroxymatairesinol 10-hydroxyoleoside aglycon 11(S)-convolvulinolic acid 14R,17S,20ζ,22R-14,20-epoxy-1-oxo-witha-5,24-dien-3β,15α,17-triol-olide 15-deoxoeucosterol 16α-hydroxy-olean-12-en-30,28β-lactone 16α-hydroxy-protobassic acid 18S-hydroxydihydroprotolichesterinic acid 19-hydroxyicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic acid 1H-indole-3-acetonitrile 2',3,4,4'-tetrahydroxychalcone 2',4',7-trihydroxy-8-[2-hydroxyethyl]-(2S)-flavan 2'-hydroxy-genistein 2,3,4,6,7-pentahydroxy-9,10-dihydro-phenanthrene 2,3-butanediol 2,3-dihydro-S-menthiafolic acid 2,4,6-trihydroxyacetophenone 2,4-dihydroxybenzophenone 2,4S,6S,8S-tetramethyl-tetracos-2E-enoic acid 2,7-dihydroxy-1,4-benzoxazine-3(2H)-one 2-(1,2-dihydroxyethoxy)propane-1,3-diol 2-(2-hydroxyphenyl)-ethanol 2-(4-trifluoroacetamido-phenyl)ethanol 2-amino-2-deoxy-2-C-methyl-pentonic acid 2-hydroxylaminodinitrotoluene 2-methylbenzene-1,4-diol 20,25-epoxy-3β,6α-dihydroxycycloartane-16β,24α-diol 20-hydroxyecdysone 20R,24R-24,25-epoxy-3β,11β-dihydroxy-9,19-cyclolanost-7-en-16,23-dione 21β-hydroxyursolic acid 22-oxo-olean-12-en-3β,24-diol-29-oic acid 24-hydroxy-glycyrrhetic acid 25-hydroperoxydammar-23-en-3β,12β,20S-triol 25R-5α-furostan-2α,3β,6β,22,26-pentol 25R-5α-furostan-3β,6β,22,26-tetrol 25R-5α-spirostan-1β,3β-diol 25R-5α-spirostan-3β,6β-diol 25R-furost-5,20(22)-dien-3β,26-diol 25R-spirost-5-en-3β,14α-diol 25R-spirost-5-en-3β,23S-diol 25S-5α-furost-20(22)-ene-2α,3β,26-triol 27-hydroxyoleanolic acid 28-norolean-12-en-3β,18β-diol-16-one 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 2β,3β,16α,23-tetrahydroxyolean-12-ene-28-oic acid 3,15,16-trihydroxyhexadecanoic acid 3,4,5-trihydroxybenzoic acid 3,4-dichlorophenol 3,5,7-trihydroxychromone 3,7β-dihydroxy-18β-glycyrrhetinic acid 3-(6-hydroxybenzofuran-5-yl)-propionic acid 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate 3-hydroxy-13E-eicosenoic acid 3-hydroxy-26-oxo-kijanolide 3-hydroxy-5-methyl phenol 30-oxo-3β,13β,28-epoxy-16α,22β-oleananetriol 3R-hydrangenol 3S-hydrangenol 3β,13β,28-epoxy-16α,30-oleananetriol 3β,16α-dihydroxy-26-amino-5α,25ξ-cholestan-22-one 3β,20S,23S,30-tetrahydroxydammar-24-en-16-one 3β,24β-trihydroxy-21,23:22,28:26,28-triepoxy-5α-stigmasta-8(9),14(15)-dien 3β,6α,16β,25-tetrahydroxycycloartane 3β-hydroxyurs-20-en-28-oic acid 4,15'-dihydroxyfarnesyltoluquinol 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-enol 4-(hydroxymethyl)phenol 4-formyl-4-imidazolin-2-one 4-hydroxy-benzyl-thiocarbamate (Z) 4-hydroxylaminodinitrotoluene 4S,8S,12S,16S,20S-pentamethylheptacosanol 5,25-stigmastadienol 5,6,7,2'-tetrahydroxyflavone 5α-oleandrigenin 5β-spirostan-3β-ol 6,3',4'-trihydroxyflavanone 6,4'-dihydroxyflavanone 6,7,8-trihydroxycoumarin 6-hydroxyflavone 6-hydroxypurine 6E,10E,14Z-20-hydroxy-3S-geranyllinalool 6R,9S-3-oxo-α-ionol 7,4'-dihydroxyflavone 7,9,10-trixydroxy-3R-methyl-1H-3,4-dihydronaphtho-[2,3c]-pyran-1-one 7-hydroxy-4-methylcoumarin 7-hydroxycoumarin (umbelliferone) 7-hydroxyflavanone 8-hydroxydeca-2E,4Z-dienoic acid 8-hydroxygeraniol 9,11-dehydromanogenin 9-decen-1-ol abrusogenin acovenosigenin adinaic acid adipic acid ajugol aglycon aloesin aglycon alternariol anemarrhenasaponin I aglycon antirrhinoside aglycon asiatic acid azukisapogenol blumenol bupleurogenin A burnettramic acid A aglycon camelliagenin E cinnamyl alcohol citronellal conduritol A cosmosporaside C, D, E aglycon crotonic acid cynajapogenin A cytogenin damarenediol I dammar-23-en-3β,6α,12β,20S,25-pentol dammaran-3β,6α,12β,20S,24,25-hexol deoxyfusapyrone aglycon dihydrozeatin (9-protonated) diorcinol diphyllin dodecan-2S-ol ECA (ID 32158) eicosanol epicoccamide A, B, C aglycon epitrillenogenin eschweilenol C aglycon esculetin euphane-type triterpene euxanthone fisetin fomitoside H, I aglycon fomitoside K aglycon fridamycin E gibberellin A34 glaucogenin C glucobrassicin aglycon helminthosporoside aglycon hexadecan-1,16-diol hexan-1,6-diol hormodin hosenkol C iezoside aglycon isorhamnetinPosition isosakuranetin L-mandelonitrile L-threonic acid 1,4-lactone lotogenin lup-20(29)-en-3α-ol-23,28-dioic acid magnolol malfilamentoside A aglycon manogenin marmesin medicarpin metacrylic acid morin morolic acid mussaendoside A aglycon N6-benzyladenine neoglucobrassicin aglycon neohecogenin neriumogenin B neurosporaxanthin nicotinic acid nitrous acid norathyriol O-(4-nitrobenzyl)hydroxylamine O-antigen (ID 29298) octadecane-1,2-diol olean-11,13(18)-dien-3β,24-diol-30-oic acid olean-12-en-3β,16α,22α,23,28-pentol OPS linker orellanine orobol ouabagenin p-hydroxystyrene parietin patriscabrol peonidin peptide pestaloside aglycon phenylacetic acid phosphamide phyllaemblic acid plantarenaloside aglycon platyphyllone pleurogenin polysaccharide pregn-5-en-3-ol-20-one pregn-5-en-3β,16α,20S-triol pregna-5,16-dien-3β-ol-20-one protein (VSG) protopanaxadiol R-(-)-5-hydroxymellein R1-barrigenol-23-oic acid ramamone rel-5-deoxy-(2R,3R,11S)-clitoriacetal rubrofusarin schidigeragenin A scopoletin shanzhiside aglycon silybin A silybin B skullcapflavone I skyrin < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > < untitled 18 > < untitled 19 > soyasapogenol B spirolaxine spirost-5-en-3β,14α-diol surculoside aglycon syringic acid tamarixetin taxifolin timosaponin E1 aglycon toralactone tracheloside aglycon trans-resveratrol uracil virgineone aglycon wistariasapogenol A α-ilexanolic acid β-ilexanolic acid (+)-10'-deoxyisolariciresinol (+)-5'-methoxyisolariciresinol (+)-catechin (+)-dehydrodiconiferyl alcohol (+)-epi-lupinine (+)-erysopine (+)-simulanol (+)-viridiflorol (-)-5'-methoxyisolariciresinol (-)-cis-chrysanthenol (-)-pinoresinol (1R)-3,5,5-trimethylcyclohex-3-enol (1R,2R,4R)-2,4-dihydroxy-1,8-cineole (1R,2R,4S,6R)-2,6-dihydroxyfenchane (1R,5S,6R)-5-(hydroxymethyl)-4,4,6-trimethyl-7-oxabicyclo-[4.1.0]heptan-2-one (1S,3R)-austrocortilutein (1S,3S)-austrocortirubin (1→2)-α-linked mannosyl chains (2-hydroxyethyl)trimethylammonium (2-methyl-5-nitrophenyl)methanol (22E,24R)-stigmast-7,22-dien-3α-ol (25R)-3β-hydroxy-5β-spirostan-12-one (2E)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2E)-2-hydroxylmethyl-6-hydroxy-6-methyl-2,7-octadienoic acid (2E)-3-(6-hydroxy-1-benzofuran-5-yl)acrylic acid (2E,4E)-5-methyl-6-oxohepta-2,4-dienoic acid (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (farnesol) (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2R:3R)-dihydroquercetin (2S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid (2S,3R)-dihydrodehydroconiferyl alcohol9' (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (2S,3S,4R,8E)-2-amino-8-octadecene-1,3,4-triol (2S,4R)-dihydroxypentanoic acid 1,4-lactone (2Z)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2Z,5Z,8Z)-3,6,9,13-tetramethyltetradeca-2,5,8,12-tetraen-1-ol (3',4'-dihydroxyphenyl)butan-2-one (3R,6R)-trans-linalool-3,6-oxide (3R,6S)-cis-linalool-3,6-oxide (3S)-3,7-dimethyl-7-hydroxyoct-5-enol (3S,5R,6S,9R)-megastigmane-3,9-diol (3S,6R)-cis-linalool-3,6-oxide (3S,6S)-trans-linalool-3,6-oxide (3β,12β,20E)-3,12-dihydroxydammara-20(22),24-dien (3β,5α,25S)-3-hydroxyspirostan-12-one (3β,7S,12β,20S)-3,7,12,20-tetrahydroxydammar-5,24-dien (4-hydroxybenzyl)carbamothioic O-acid (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarboxylic acid (4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-enone (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (5E,3R)-3,7-dimethyl-1,5-octadiene-3-ol (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (5S)-5-hydroxy-7,7-dimethyl-4,5,6,7-tetrahydro-3H-isobenzofuran-1-one (E)-3-(4-hydroxy-1-benzofuran-5-yl)prop-2-enoic acid (E)-4-hydroxy-2-(hydroxymethyl)but-2-enenitrile (E)-5-(3,5-dihydroxystyryl)benzene-1,2,3-triol (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (E)-caffeyl alcohol (HOCH2)2CHOCH(OH)CH(NHAc)CH2OH N-(1-((1,3-dihydroxypropan-2-yl)oxy)-1,3-dihydroxypropan-2-yl)acetamide (R)-2,7-dimethyloct-6-en-1-ol (R)-3,7-dimethyloct-6-en-1-ol (R)-4-hydroxymandelonitrile (R)-4-hydroxyphenyl-2-butanol (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (S)-3,7-dimethyloct-6-en-1-ol (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (S)-4-hydroxyphenyl-2-butanol (S)-torosachrysone (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (Z)-2-((4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6R)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(2-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (Z)-3-hexenol (Z)-3-hydroxy-3-phenyl-N-(sulfooxy)propanimidothioic acid (Z)-6-hydroxyaurone 1',2-binaphthalen-4-one-2',3-dimethyl-1,8'-epoxy-1,4',5,5',8,8'-hexaol 1,2,12-trihydroxycalamenene 1,2,14,19-tetrahydroxyabietatriene 1,2,3,4,5,7-hexahydroxyxanthone 1,2-dehydrovirgineone aglycon 1,27-septacosandioic acid 1,3,5,6-tetrahydroxyxanthen-9-one 1,3,5,8-tetrahydroxyxanthone 1,3-dihydroxy-4-(1,1-dimethyl-2-propenyl)benzene 1,5,9-epideoxologanic acid 1,8-dihydroxy-11-methylanthron 1-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-(7-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-cyano-1-hydroxy-2-cyclopentene 1-methylindolyl-3-acetothiohydroximate 1-naphtol 1-oleoyl-2-{12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-[phospho-rac-(1-glycerol)] 1-tetradecanol 10-amino-1-carboxy-3,4,6-trihydroxyphenanthrene lactam 10-amino-1-carboxy-3,4-dihydroxyphenanthrene lactam 10-hydroxymajoroside aglycon 11,14-icosadienoic acid 11-cyclohexylundecanoic acid 11-deoxoglabrolide 11-deoxyglycyrrhetic acid 11-hydroxy-7,9,13-hexadecatrienoic acid 11βH,13-dihydro-zaluzanin C 12-hydroxyjasmonic acid 12β-hydroxycimigenol 13-cis-crocetin 13-hydroxy-9,11,15-octadecatrienoic acid 14-hydroxy-isomargaric acid 15,16-dihydroxyisopimar-7-en-19-oic acid 15-acetyl-4-deoxynivalenol 15-hydroxygermacra-1(10),4,11(13)-trien-(l2,6):(14,8)-diolide 15-methylhexadecasphinganine 16-hydroxyisopimar-6,8(14)-dien-19-oic acid 16-methylnonadecanoic acid 16α-hydroxy-23-deoxyprotobassic acid 17(20)-dehydrocryptogenin 17-hydroxyoctadec-9E-enoic acid 17β-pregn-5-en-3β,8β,12β,14β,15β-pentol-20-one 18-hydroxylinoleic acid 1α-hydroxy-ent-13-epi-manoyl oxide 2'-methoxy-4,4',6'-trihydroxychalcone 2,2',3-trihydroxy-hexane-1,6-dioic acid 2,2,2-trifluoroacetic acid 2,2-dimethyl-2H-chromen-7-ol 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid 2,2-dimethylchromen-6-ol 2,3,4-trichlorophenol 2,3,6-trichlorophenol 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-dichlorophenol 2,3-dioxopropanoic acid acetal 2,4,5-dichloroaniline 2,4,5-trimethylresorcinol 2,4,6-trichlorophenol 2,4,7-triamino-5-hydroxyoctandoic acid 2,4-dichloroaniline 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one 2,4-dihydroxy-5-chloro-6-propyl-phenol 2,4-dihydroxy-5-chloro-6-propylphenol 2,4S-dimethyl-docos-2E-enoic acid 2,5,6-trimethylresorcinol 2,5-dichlorophenol 2,5-dideoxy-2,5-imino-DL-glycero-D-manno-heptitol 2,5-dimethylresorcinol 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,14-triol 2,6-naphthalenediol 2-(hydroxymethyl)-3-propylphenol 2-(hydroxymethyl)-4-nitrotoluol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-azidoacetic acid 2-azidoethanol 2-chloroacetic acid 2-deoxyschidigeragenin C 2-ethyl-3-methylmaleimide 2-hydroxy-3-methylpentanoic (isoleucic) acid 2-hydroxyoctadeca-6,10-dienoic acid 2-methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol 2-octyl-4,6-dihydroxybenzoic acid 2-oxindole-3-acetic acid 2-oxo-uncargenin A 2-[4-(hydroxymethyl)triazol-1-yl]ethanol 20-hydroxyicosa-5Z,8Z,11Z,14Z-tetraenoic acid 20S,24S-epoxy-dammaran-3β,6α,12β,25,26-pentol 20S-isocholesterol 20β-carboxy-30-norolean-11,13(18)-dien-3β-ol 20β-olean-12-en-3β,23-diol-28,29-dioic acid 21-hydroxycimigenol 22-dihydroergosterol 22R,25-epoxy-9,19-cyclolanosta-3β,16β,24S-triol 22R-21R,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-21S,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-witha-5,24-dien-1α,3β,20R-triol-olide 22S,25R-spirost-5-en-26-one-3β,15α,23R-triol 22S-3β,16α,29-trihydroxy-cycloart-24-en-26,22-olide 22α,25R-spirosol-5-en-3β,23S-diol 22α-hydroxyoleanolic acid 22β-solasodine 23-acetylsolanidine 23-hydroxyursolic acid 23-oxo-olean-12-en-2β,3β-diol-28-oic acid 24-hydroxy-11-deoxoglycyrrhetic acid 24S,25S-spirostane-2α,3β,5α,6β,24-pentol 25R-17,23-epoxy-3β,23S,31-trihydroxy-lanost-8-en-26-oate 23,36-lactone 25R-5α-furostan-2α,3β,22α,26-tetrol 25R-5α-furostan-3β,6α,22,26-tetrol 25R-5β-furostan-2β,3β,22,26-tetrol 25R-5β-furostan-3β,22,26-triol 25R-5β-furostan-3β,22α,26-triol 25R-cholest-5-en-3β,16β,22,22',26-pentol 25R-furost-5-en-2α,3β,22α,26-tetrol 25R-furostan-1β,2β,3β,4β,5β,22,26-heptol 25R-furostane-2α,3β,5α,6β,22,26-hexol 25R-spirost-5-en-2α,3β-diol 25S-5α-furostan-3β,22α,26-triol 25S-5α-spirostan-2α,3β,6β-triol 25S-spirost-5-en-2α,3β,24S-triol 25S-spirost-5-en-3β,17,24R-triol 27-deoxyacetylacteol 27-hydroxyursolic acid 28-norolean-12-en-2β,3β,17,23-tetraol-16-one 2E,4E-decadienoic acid 2E-decaene-4,6-diyn 2R-hydroxy-tetracos-17Z-enoic acid 2R-hydroxynonadecanoic acid 2R-hydroxytricosanoic acid 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid 2R-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid 2S,17,18S,22R-tetrahydroxyhexacosanoic acid 2S-aminooctadecanol 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid 2α,3β,19α-trihydroxy-urs-12-en-24,28-dioic acid 2β,3β-dihydroxy-30-norolean-12,20(29)-diene-23,28-dioic acid 3'-prenylapigenine 3,15α-dihydroxy-18β-glycyrrhetinic acid 3,16-dihydroxyhopane 3,4,5-trichloroaniline 3,5,6,7,8,4'-hexahydroxyflavone 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) 3,5-dihydroxycinnamic acid 3,6-diisopropylpyrazine-2,5-diol 3,7,11,15,19,23,27-heptamethyl-octacosa-2E,6E,10E,14E,18E,22E,26-heptaen-1-ol 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 3,7,11,15-tetramethylhexadeca-2Z,6E,10E,14-tetraen-1-ol 3,7,11,15-tetramethylhexadeca-2Z,6Z,10Z,14-tetraen-1-ol 3,7,11-trimethyldodeca-2Z,6E,10-trien-1-ol 3,7-dimethylocta-2Z,6-dien-1-ol 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-(4-hydroxy-1-benzofuran-5-yl)propanoic acid 3-beta-hydroxy 16,17-alpha-epoxypregnenolene 3-deoxyhexitol 3-hydroxy-2-Methyl-[S-(R,R)]-butanoic acid 3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21E-enoic acid 3-hydroxy-dihydro-β-ionone 3-hydroxymethyl-2(5H)-furanone 3-methoxy-1,4-hydroquinone 3-methoxy-8-methylnaphthalene-1,2-diol 3-methoxyindole 3-methyluracil 3-oxo-20(S)-protopanaxatriol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 3-phenylpropan-1-ol 3R,5R-dihydroxydecanoic acid 3R-thunberginol I 3S,11S-ipurolic acid 3S-phyllodulcin 3S-thunberginol I 3α,11α-dihydroxylup-20(29)-en-28-oic acid 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid 3β,20-dihydroxylupan-28-oic acid 3β,21β,24-trihydroxy-22-oxoolean-12-ene 3β,23-dihydroxy-urs-12-en-28-oic acid 3β,24β,26,28α-tetrahydroxy-22,28-epoxy-5α-stigmasta-8(9),14(15)-dien-21,23-lactone 3β,4α,16α-trihydroxy-23-norolean-12-en-28-oic acid 3β,7β,16β-trihydroxycholest-5-en-23-one 3β-hydroxymanool 4',5'-dihydro-4'-hydroxyascochlorin 4,4'-dihydroxybenzophenone 4,8-dihydroxy-3-methyl-dihydroisocumarin 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol 4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 4-(aminosulfonyl)-7-thio-2,1,3-benzoxadiazol 4-aminophenol 4-chlorothiophenol 4-deoxynivalenol 4-hydroxy-1,8-cineole 4-hydroxy-2,5-dimethylfuran-3(2H)-one 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile 4-hydroxybenzoic acid 4-hydroxybenzyl cyanide 4-hydroxyphenylpyruvic acid 4-imino-1,4-dihydro-3-pyridinecarboxylic acid 4-methyl-7-hydroxycoumarin (4-methylumbelliferone) 4-methylthiobutylthiohydroximate 4-methylumbelliferone 4-OH-glucobrassicin 4-oxo-β-ionol 4-oxonicotinamide 4β,23S-17,23-epoxy-3β,22β,28-trihydroxy-27-norlanost-8-en-24-one 5,4'-dihydroxyflavone 5,4'-dimethoxy-3'-prenylbiochanin 5,6,8-trihydroxy-3-methylisocoumarin 5,6-epoxy-9-hydroxyionol 5,7,2',6'-tetrahydroxyflavone 5-allylbenzene-1,2,3-triol 5-alpha-cholestan-3-beta-ol 5-heptylresorcinol 5-nitropyridone 5α,22R,25S-6-oxo-22,26-epoxycholestan-7-en-3β,26R-diol 5α-furost-25(27)-en-1β,3α,22,26-tetrol 5α-furosta-25(27)-en-1β,3β,22,26-tetrol 5α-lanosta-8,24-diene-3α,21-diol 5α-pregnan-3β,14β,20-triol 5β-furostan-3β,22α,26-triol 6'-hydroxynorkurarinone 6,10-dihydroxy-3,9-diketo-ionol-4-en 6,7-dihydroxy-dihydrolinalool 6,8-dihydroxy-3-methylisocoumarin 6-(3-hydroxybutyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid 6-gingerdiol 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one 6-hydroxyflavanone 6-methyllumazine 6S-menthiafolic acid 6β,23-dihydroxytormentic acid 6β-hydroxyhovenic acid 6β-hydroxyipolamide aglycon 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one 7,8-dihydroxyflavone 7-desmethyldeoxyneofusapyrone aglycon 7-hydroxy-2-(2-phenylethyl)chromen-4-one 7-hydroxyugandoside aglycon 7-oxo-phenylethane-3,4,8-triol 8,14-seco-pregn-6-en-3β,5β,12β,17α,20S-pentol-8,14-dione 8-azido-octanol 8-chloranyl-6-hydroxy-2-(2-phenylethyl)chromen-4-one 8-epi-torilolone 8-epiloganic acid aglycon 8-epitecomoside aglycon 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid 8Z-hexadecenoic acid 9-dehydroxyeurotinone 9-fluorenylmethoxycarbonyl (Fmoc) 9-hydroxy-(10E,12Z,15Z)-10,12,15-octadecatrienoic acid 9Z,12Z,15Z-octadecatrienoic acid abutiloside D,F aglycon abutiloside E,G aglycon acetamide acremonin A acteol akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon aleurodiscal aglycon alpha-zearalenol Am,1-cyclo-D-ManaN3NAmA amycolamicin aglycon 1 anagalligenone anagalloside B aglycon apigenin apocynol A aquayamycin-type angucycline arbortristoside A, C aglycon arjunolic acid asperflavin aspergillusene A astraisoflavan astrapterocarpan atractyligenin avenacin A aglycon core avenacin B aglycon core bacopasaponin aglycon = SMILES C/C(C)=C\[C@H]6C{18}[C@](C)(O)C4C3CCC2[C@@]1(C)CC{3}[C@H](O)CC1CC[C@@]2(C)[C@]35CCC4(OC5)O6 barbatoside aglycon benzylacetothiohydroximate beta-sitosterol beta-zearalenol betulaheptaprenol biochanin A bonaspectin aglycon core caflanone calotropagenin caralasigenin cardamonin carnemycin H aglycon catalpol aglycon cholest-5,24-diene-1β,3β,16β,22S-tetrol cholest-5-ene-3β,16β,22S-triol chondrillasterol chromane moiety cimiracemoside F,G aglycon cirsimaritin cis-pentaprenol (4cis, 0trans) citral colleflaccinoside aglycon colletotrichamide A aglycon colletotrichamide B aglycon colletotrichamide C aglycon colletotrichamide D aglycon colletotrichamide E aglycon coniferyl aldehyde corotoxigenin corynomycolic acid coumestrol cucurbit-5-en-3β,22S,23R,24R,25-pentol cucurbitacin I cyclogalagenin cytosine C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 dammar-25-en-3β,12β,20S,24S-tetrol dammaran-3β,12β,20S,24,25-pentol deacetyl 16-dehydropregnenolone deacetylasperulosidic acid aglycone deacetylipecoside aglycon deacetylnomilin decaprenol decarboxyhydroxycitrinone dehydrodiconiferyl alcohol dehydroepiandrosterone demethylalangiside aglycon dendranthemoside B aglycon dermocybin di(2-hydroxyethyl)amine dictamnoside A aglycone dictamnoside B aglycone dihydroconiferyl alcohol dihydroferulic acid dihydrosarcostin dioxolane derivative diplazioside VII aglycon diplopimarane djalonensone dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon dumortierigenin echioidinin elaeicolaside A aglycon elenolic acid derivative emodinanthrone epi-holacurtine aglycon epi-vogeloside aglycon epicoccamide D aglycon ergostane dimer erinacine Q aglycon etoposide eupteleogenin eustomorusside aglycon exophilin A1 fagomine fraxinol furost-5-en-3β,14α,22R,26-tetrol furost-5-en-3β,14α,22S,26-tetrol furost-5-ene-3β,22,26-triol fusicoccin H aglycon fusicoccin Q aglycon gagaminin galactomannan galiridoside aglycon ganoderic acid C2 ganosinoside A aglycon gardoside aglycon geranylnerol gingkotoxin ginsenoside Rh2(S) aglycon glabrolide gliocladinin C aglycon glochidionolactone C,D aglycon glochidionolactone E,F aglycon glycan chain (ID 22503) glyscavin A aglycon glyscavin B aglycon glyscavin C gonocaryoside E core aglycon gotjawaside aglycon guaiacylglycerol H, sugar residue or OS unit hederagenin hederatriol hellebrigenin heptaprenol (4cis, 2trans) herbacetin hesperetin dihydrochalcone hexadec-7E-enoic acid holacurtine aglycon holocalin hongguanggenin honokiol hydroquinone TIIA hydroxyphthioceranic acid hydroxyphthioceranoic acid hyenic acid hypoxyloside G aglycon hyrcanoside aglycon icariside B1 aglycone icariside B2 aglycon indigotide A aglycon indole-3-acetate indole-3-carbaldehyde indole-3-carboxylic acid indole-3-propionate indole-3-pyruvic acid iridoid glycoside iriflophenone irilone isobutanol isocoumarin moiety isoferulic acid isomacedonic acid isonuatigenin isopatriscabrol isopentenyladenine isoxanthohumol jatropham joazeiroside A,B aglycon judaicin jujubogenin20 julibrogenin C katacine khafrefungin aglycon kijolanitol kinetin kinoin A kolokoside A aglycon kolokoside B aglycon kolokoside C aglycon kolokoside D aglycon l-borneol L-erythro-biopterin labdane-type diterpene 1 laetiposide E aglycon lamiridoside aglycon Lewis (x/y) antigen-O-antigen Lewis (y) antigen-O-antigen ligustaloside aglycon ligustroside aglycon linalool lipid-linked oligosaccharide lisianthioside aglycon litocholic acid lupa-12,20(29)-dien-3,28-diol maackiain machaerinic acid γ-lactone maclurin macrosporin maesopsin malsteroside A, B aglycon malvidin-4-vinylcatechol mayoside aglycone melittoside methyl (R)-2-hydroxypropanoate methylazoxymethanol methylophiopogonone A moracin M morusin mycophenolic acid mycosporine myrothecoside aglycon myxol N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine N-(4-aminobutyl)-2,3-dihydroxypropanamide N6-isopent-2-enyladenine (9-protonated) naphtalene-1,6-diol naphthalen-1,8-diol naphthaleneacetate narciclasine naringenin chalcone NBD-ceramide (6-{[(N-7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]caproyl}sphingosine) nepetin neuraminic acid 1,5-lactam norlichexanthone noroleanolic acid notoginsenic acid novobiocin O-antigen (ID 3580) O-polysaccharide (ID 22025) O-side chain antigen (ID 332) obacunone olean-11,13(18)-dien-3β-ol-30-oic acid olean-12-en-2β,3β-diol-28-oic acid olean-12-en-3β,21α,24-triol-29-oic acid olean-12-en-3β,23-diol-22-one olean-9,12-dien-3β,21α,29-triol olean-9,12-dien-3β,21β,29-triol olean-9,12-dien-3β,21β-diol-29-oic acid oligoporin A aglycon oligoporin B aglycon oligoporin C aglycon olomoucine oroxylin A orthosporin p-anisyl alcohol p-azidobenzoic acid p-coumaryl aldehyde pantoyllactone penstemoside aglycon pentaprenol (2cis, 2trans) pentologenin phenolic phenylacetohydroximate phenylpropanothiohydroximate phenylpropanoxyhydroximate phialotide E aglycon phlomoside A aglycone phyllanthurinolactone aglycon phyllanthusol aglycon core phytolaccagenin picloram pierisformoside D-E aglycon pierisformoside F aglycon polycavernoside B aglycon polypeptide polyteichoate (ID 30451) pratensein pregn-5-en-3β,14β-diol-20-one pregn-5-en-3β,16β,20R-triol pregnan-3β,14β,15β,16α-tetrol-4-one pregnenolene protobioside aglycon protopanaxatriol questin R-(-)-mellein R-3-hydroxyundecanoic acid resorcinoside A aglycon rhamnocitrin rifampin rotundiogenin A rotundioic acid rubiadin sandaracopimara-8(14),15-diene-3β,7α,19-triol sandrosaponin II,VII aglycon sarcogenin sarmentogenin schidigerasaponin F aglycon scillarenin A secoisolariciresinol secologanin aglycon diacetal secologanoside aglycon securigenin serotonin sesquiterpene 1 sexangularetin shanzhiside aglycon11 siaresinolic acid sinapyl alcohol sinapyl aldehyde < untitled 20 > < untitled 21 > < untitled 22 > < untitled 23 > < untitled 24 > < untitled 25 > < untitled 26 > < untitled 27 > < untitled 28 > < untitled 29 > < untitled 30 > < untitled 31 > < untitled 32 > < untitled 33 > < untitled 34 > < untitled 35 > < untitled 36 > < untitled 37 > < untitled 38 > < untitled 39 > < untitled 40 > < untitled 41 > < untitled 42 > < untitled 43 > solanesol solaverol A sominone sophoricoside sordarin C aglycon sordarin E aglycon sphinga-4E,8E-dienine spirosta-5,25(27)-dien-1β,2α,3β-triol spirosta-5,25(27)-diene-1β,3β,21,23S,24S-pentol sporormielloside aglycon sporuloside aglycon stauntogenin strictosamide aglycon styron taraxastane-3β,16β,20β-triol taraxastane-3β,20β,28-triol taurine terminolic acid testosterol tetradecane-1,13-diol tetrangomycin tetraphyllin B aglycon thalicogenin A1 thalictoside C aglycon thomandertriol threo-syringoylglycerol thunberginol I tibeticoside aglycone torosachrysone trans-p-menthane-7,8-diol transandrosterone trichobrasilenol triclosan trillenogenin triptotriterpenic acid B tumascone B ugandoside aglycon7 unidentified 12-hydroxytridecenoic acid unidentified macrolide unidentified oligosaccharide unknown urdamycin A aglycon urdamycinone B aglycon valoneic acid dilactone vanilin vavain vernoniol A2 virescenoside M aglycon virescenoside N aglycon virescenoside W aglycon virescenoside X aglycon virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon virescenoside Z5 aglycon vogeloside aglycon withaferin A xanthohumol xylapapuside B aglycon zeatin α-1,6-mannan backbone α-mycolic acid α-spinasterol α-vinyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a,5-pentamethyl-1-naphthalenepropanol β-cymaronic acid δ-lactone Δ16-8β-hydroxydigitoxigenin (+)-1-hydroxy-syringaresinol (+)-5,5'-dimethoxy-lariciresinol (+)-5-methoxy-lariciresinol (+)-8,8'-dimethoxy-secoisolariciresinol (+)-angelicoidenol (+)-cis-khellactone (+)-α-viniferin (-)-anymol (-)-dihydrocubebin (-)-epicatechin (-)-epipinoresinol (-)-epitaxifolin (-)-isolariciresinol (-)-lariciresinol (-)-massoniresinol (-)-perillic alcohol= SMILES CC([C@@H](CC1)CC=C1{7}CO)=C (-)-taxifolin (1'R)-1'-(3-hydroxy-4-methoxyphenyl)etane-1',2'-diol (10E,12Z)-carnemycin B aglycon (10Z,12E)-carnemycin B aglycon (13R)-tetrahydroberberrubine (13S)-tetrahydroberberrubine (1E,4E)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidothioic acid (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (1R,2R,4S)-2,4-dihydroxy-1,8-cineole (1R,2R,4S)-2-hydroxy-1,8-cineole (1R,2S,4R,5S)-2,6,7-trihydroxyfenchane (1R,2S,4S)-2-hydroxy-1,8-cineole (1R,2S,4S,6R)-2,6-dihydroxy-1,8-cineole (1R,3R)-1-mercaptocyclopent-4-ene-1,3-diol (1R,3R)-3-hydroxy-1-carboxybutyl (1R,3S,4S,6R)-6,9-dihydroxyfenchone (1R,4R,5S)-5-hydroxyfenchone (1R,4S,6R)-6-hydroxyfenchone (1R,6R,9R)-6,9,11-trihydroxy-4-megastigmen-3-one (1R,7R,10S)-11-hydroxyguai-4-ene-3,8-dione (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (1S,2R,4R)-2-hydroxy-1,8-cineole (1S,2R,4S,5R)-2,5-dihydroxy-1,8-cieole (1S,2S,4R)-2-hydroxy-1,8-cineole (1S,2S,4S)-2,6-dihydroxy-1,8-cineole (1S,2S,4S)-2,7-dihydroxy-1,8-cineole (1S,2S,4S,5R)-2,5-dihydroxy-1,8-cineole (1S,3R,4R)-8,10-dihydroxyfenchone (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-austrocortilutein (1S,3S,4R)-8,10-dihydroxyfenchone (1S,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile (1S,4R)-10-hydroxyfenchone (1S,4R,5R)-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanol (1S,4S,5R,6R,7S,10S)-trihydroxyeudesmane (1S,4S,5S,6R,7R,10S)-dihydroxymaaliane (1S,7R,8S,10S)-8-hydroxyguai-4-en-3-one (2-methoxy-6-vinylphenyl)methanol (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (22R,24E)-16β,22-epoxy-5α-cycloarta-24-ene-3β,26-diol (22R,24S)-22,25-epoxy-5α-cycloartane-3β,16β,24-triol (23S,24S,25S)-spirost-5-en-1β,3β,23,24-tetrol (24E)-stigmasta-7,24(28)-dien-3β-ol (24S)-24-ethyl-5α-cholesta-7,25-dien-3β-ol (24S)-3β,16β,24,25-tetrahydroxy-9,19-cyclolanost-6-one (25R)-3β,6α-dihydroxy-5α-spirostan-12-one (25R)-5α-spirostan-1β,2α,3β-triol (25R)-spirost-5-en-1β,2α,3βtriol (2E)-2-hydroxy-3-(4-hydroxyphenyl)acrylic acid (2E,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (2R)-2-hydroxy-2-methylbutanenitrile (2R)-liquiritigenin (2R,3E)-2-hydroxy-3-decenoic acid (2R,3R)-3-hydroxy-2-methylbutanoic acid (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (2R,3S,4E)-4-sphingenine-C18 (2R,5S)-2-(1,2S-dihydroxypropan-2-yl)-5-methylcyclohexan-1-one (2R,6ζ)-3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (2S) or (2R) O-methylphosphamide (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (2S,3R)-2-amino-9-methyloctadec-4-ene-1,3,8,9-tetraol (2S,3R)-2-amino-9-methyloctadecane-1,3,8-triol (2S,3R)-dihydrodehydroconiferyl alcohol (2S,3R,4E)-2-amino-1,3-dihydroxy-9-methylene-4-octadecen-8-one (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (2S,3S)-3-(hydroxymethyl)-3-methyloxirane-2-carbonitrile (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (2S,3S,4R)-2-aminononane-1,3,4-triol (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,3S,4S,5R)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,8E)-2-amino-9-methyltricosa-4,8-diene-1,3-diol (2S,4E,8E)-4,8-sphingadienine-C18 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2S,4E,8Z)-4,8-sphingadienine-C18 (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S,5R)-2-hydroxy-2-(hydroxymethyl)-6,10,10-trimethyl-1-oxaspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,7E)-7-sphingenine-C16 (2Z)-2-aminobut-2-enoic acid (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (3E,6R)-2,6-dimethyl-3,7-octadiene-2,6-diol (3E,7E)-1,6,9-trihydroxy-3,7-dimethylnona-3,7-dien-2-one (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (3R)-vestitol (3R,6R)-6-(3-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol (3R,6R)-trans-linalool-pyranoid (3R,6S)-trans-linalool-pyranoid (3R,8E)-3-hydroxy-5,8-megastigmadien-7-one (3S)-1-octanol (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (3S,6R)-trans-linalool-pyranoid (3S,6S)-trans-linalool-pyranoid (3β,12β,20S,24Z)-3,12,20,26-tetrahydroxydammar-24-en (3β,4α)-23-hydroxyolean-12-en-28-oic acid (3β,5β,6α,8α,9β,16β,24S)-9,19-cyclolanostane-3,6,16,24,25-pentol (3β,6α,12β,20S,24R)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,20S,24S)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,24R)-20,24-epoxydammaran-3,6,12,25-tetrol (4-hydroxyphenyl)-(2,3,5,6-tetrahydroxyphenyl)methanone (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (4R)-3-(2,4-dihydroxyphenyl)-4-(4-hydroxybenzyl)but-2-en-4-olide (4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde (4R)-4-hydroxydihydrofuran-2-one (4R)-p-menth-1-ene-7,8-diol (4R)-α-terpineol (4R,6R)-carveol (4R,6S)-carveol (4S)-4-hydroxydihydrofuran-2-one (4S)-α-terpineol (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (5E,9Z)-2-aminononadeca-5,9-diene-1,3-diol (5αh)-6α-8-epidihydrocornin aglycon (5αh)-6α-8-hydroxy-8-epiloganin aglycon (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (8R,10S)-3β,6β,9α-trihydroxy-labda-13Z-en-16,15-olide (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (9S)-9-dihydroerythronolide A (E)-2,6-dimethylhepta-2,5-dienoic acid (E)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (E)-2-(hydroxymethyl)but-2-enenitrile (E)-2-ethylbut-2-enoic acid (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (E)-2-methylbut-2-ene-1,4-diol (E)-2-phenyl-N-(sulfooxy)ethanimidothioic acid (E)-3-hydroxy-N-(sulfooxy)pent-4-enimidothioic acid (E)-4-(methylsulfonyl)-N-(sulfooxy)butanimidothioic acid (E)-4-(methylthio)-N-(sulfooxy)butanimidothioic acid (E)-4-hydroxybut-2-enenitrile (E)-6-amino-5-((2-oxopropylidene)amino)pyrimidine-2,4(1H,3H)-dione (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (E)-but-2-en-1-ol (E)-N-(sulfooxy)but-3-enimidothioic acid (E)-N-(sulfooxy)pent-4-enimidothioic acid (R)-2-hydroxy-2-phenylacetamide (R)-5-hydroxy-6-((1E,3E)-6-hydroxyhexa-1,3-dien-1-yl)-2-(hydroxymethyl)thieno[2,3-e]isobenzofuran-8(6H)-one (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-eriodictyol (R)-naringenin (R)-naringeninC8 (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (S)-3,3-bis(hydroxymethyl)oxirane-2-carbonitrile (S)-3-hydroxymandelonitrile (S)-3-hydroxyundecanoic acid (S)-4-hydroxydihydrofuran-2(3H)-one (S)-naringeninC8 (stereo at C5 is unknown) 5,8-dihydroxy-2,6-dimethyl-octa-2E,6E-dienoic acid (Z)-1-mercapto-2-(1-methoxy-1H-indol-3-yl)ethylidene-amino sulfate (Z)-1-mercapto-4-(methylsulfinyl)butylidene-amino sulfate (Z)-1-mercapto-5-(methylsulfinyl)pentylidene-amino sulfate (Z)-1-mercapto-5-(methylthio)pentylidene-amino sulfate (Z)-1-mercapto-9-(methylsulfinyl)nonylidene-amino sulfate (Z)-2-((4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(4-hydroxyphenyl)acetaldehyde oxime (Z)-24-methyl-5α-lanosta-8,23,25-trien-3α-ol-21-oic acid (Z)-3-hydroxy-2-(hydroxymethyl)acrylic acid (Z)-3-methyl-dodeca-1,10-dien (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (Z)-4-hydroxy-2-methylbut-2-enenitrile (Z)-4-hydroxybut-2-enenitrile (Z)-7-hydroxycinnamic acid (Z)-8-hydroxycinnamic acid (Z)-N-hydroxybut-3-enimidothioic acid (Z)-p-coumaryl alcohol (Z,S)-jasmololone (αR)-α,3,4,2',3',4'-hexahydroxydihydrochalcone -3,4)aDGlcp(1- moiety 1',2'-diphenylethane-3,4,5,11,12-pentol 1',3',4'-butanetriol 1,11-dichloroarcyriaflavin A 1,2,10-trihydroxy-dihydro-trans-linalool-3,6-oxide 1,2,3,4,5-pentahydroxyxanthone 1,2,3,4,7-pentahydroxyxanthone 1,2,3,4-tetrahydroxycyclopentanecarboxylic acid 1,2,3,5-tetrahydroxyxanthone 1,2,5-trihydroxy-6-hydroxymethylanthraquinone 1,3,25-hexacosanetriol 1,3,4,5,6,7-hexahydroxyheptanol 1,3,4,7-tetrahydroxyxanthone 1,3,5,6,7,8-hexahydroxyxanthone 1,3,5-trihydroxyxanthone 1,3,6-trihydroxy-7-methoxyxanthone 1,3-dihydroxy-2,7-dimethoxyxanthone 1,3-dihydroxy-6-methylanthracene-9,10-dione 1,3R,25R-hexacosanetriol 1,3R,27R-octacosanetriol 1,3S,25R-hexacosanetriol 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione 1,4-cis-dihydroperillyl alcohol 1,4-dihydroxy-2-methoxyanthracene-9,10-dione 1,4-trans-dihydroperillyl alcohol 1,5,6-trihydroxyxanthone 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,5-deutero-2-amino-4,6-dideoxy-xylohexol 1,6-dihydroxyhexane-2,5-dione 1,6S-dihydroxy-2,6-dimethyl-octa-2E,7-dien 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol 1-(2-hydroxyphenyl)-3-phenylpropane-1,2-diol 1-(3,4-dihydroxyphenyl)-propan-1-one 1-(3,4-dihydroxyphenyl)ethanone 1-(4-carboxybenzyl)-1-methylpiperidin-1-ium 1-deglucosylpenstemonosidic acid aglycon 1-deoxy-1-methyl-phSphC18 1-deoxychiisanoside aglycon 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide 1-hydroxy-3-methoxyanthracene-9,10-dione 1-hydroxy-5(E)-tridecene-7,9,11-triyne 1-hydroxy-6(E)-tetradecene-8,10,12-triyne 1-hydroxyversicolorin B 1-Methoxyindolylmethyl 1-methyl-D-prolinamide 1-N-Methyl-2-deoxy-streptamine 1-naphthol 1-naphthylcarbamic acid 1-octen-3-ol 1-phenazinecarboxylic acid 10'-dehydroxy-3-oxo-memnoconol 10-acetoxymajoroside 10-acetylmonomelittoside 10-deacetoxy-4-deacetyl-2-debenzoyl-baccatin III 10-deoxygeniposidic acid aglycon 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-cis-linalool-3,6-oxide 10-hydroxy-oleuropein aglycon 10-hydroxy-trans-linalool-3,6-oxide 10-hydroxymajoroside 10-hydroxystearic acid 10-hydroxyundecanoic acid 10R-hydroxystearic acid 10α,11-dihydroxycadin-4-ene 11,13-dihydro-13-methoxy-8-epidesacylcynaropicrin 11,13-dihydrotaraxinic acid 11-(4-fluorophenyl)-undecanoic acid 11-(4-methylphenyl)-undecanoic acid 11-(4-trifluoromethylphenyl)-undecanoic acid 11-deoxyisochiisanoside aglycon 11-hydroxycanthin-6-one 11-hydroxyoctadeca-7E,9E-dienoic acid 11-hydroxyscilliglaucoside aglycon 11-hydroxystearic acid 11-oxo-olean-12-en-3β,16α,28-triol 11α,13-dihydro-4H-tomentosin 11α,13-dihydro-4H-xanthalongin 11α-methyl-lactucin 11β,13-dihydro-4H-tomentosin 11β,13-dihydro-4H-xanthalongin 11β,13-dihydrointegrifolin 11β,13-dihydrourospermal A 12',13'-trans-14',15'-dihydrobacillaene B aglycon 12-amino-dodecanoic acid 12-hydroxytrichobrasilenol 12-ketoporrigenin 12-oxo-20S-protopanaxadiol 12β,16β-dihydroxydigitoxigenin 12β,20(S)-dihydroxydammar-3-one 12β,21,23ξ,29-tetrahydroxytirucalla-7,24-dien-3-one 12β-hydroxy-coroglaucigenin 12β-hydroxydesacetylscillirosidin 12β-hydroxyhellebrigenin 12β-hydroxyisorhodeasapogenin 13-carboxyblumenol C 13-ent-labdadien-16,15-olid-19-oic acid 13-epitorreferol 13-hydroxyblumenol C 13-hydroxyindigotide A aglycon 13E-labda-8(17),13-dien-3β,15-diol 13β,28-epoxy-30,30-dimethoxyolean-3β,16α-diol 13β,28-epoxy-olean-11-en-3β,16α,22α,23-tetrol 13β,28-epoxy-olean-11-en-3β,23-diol 13β,28-epoxy-oleanan-3β,16α-diol-29-oic acid 13β,28-epoxy-oleanan-3β,16β-diol 14,16-dianhydrogitoxigenin3 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) 14-hydroxycretenolide 14-O-methylacetalurospermal A 14R,20ζ,22R-1-oxo-witha-5,24-dien-3β,14,20-triol-olide 14R-hydroxypalmitic acid 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid 15-hydroxy-2-oxy-19-norkaur-16-en-18-oic acid 15-hydroxy-linoleic acid 15-hydroxyhexadec-9E-enoic acid 15-methyloctadecanoic acid 15β-hydroxy-calotropin aglycon 16-O-demethyl 3-epifusicoccin J aglycon 16-oxo-28-norolean-12-ene 16-oxo-olean-12-en-2β,3β,23-triol-28-oic acid 16α,17-dihydroxy-16,17-dihydrogibberellin A4 16α,17-dihydroxy-16,17-dihydrogibberellin A7 16α,22α-dihydroxysaikogenin E 16α-hydroxy-calotropagenin 16α-hydroxyolean-12-en-28-oic acid 16α-neoquassin derivative 16α-trans-feruloyloxyoleanan-12-ene 16β,17-dihydroxy-ent-kaurane-19-oic acid 16β,20S-3β-hydroxy-20-methyl-16,21-epoxypregn-5-en-21-one 16β,22S-dihydroxycholest-4-en-3-one 17-hydroxyhecogenin 18-hydroxyoctadec-9Z-enoic acid 18β-glycyrrhetic acid 19-hydrodeacetylnomilinic acid 19-hydroxyarachidic acid 19-hydroxysarmentogenin 19-oxo-5α-carda-14,20(22)-dien-3-ol 1G17 protein 1H-indol-3-ol 1R,2R,4S-2-hydroxy-1,8-cineole 1R,2S,4S,6R-2,6-dihydroxy-1,8-cineole 1R,2S,4S-2-hydroxy-1,8-cineole 1S,2R,4R-2-hydroxy-1,8-cineole 1S,2S,4R-2-hydroxy-1,8-cineole 1S,2S,4S,5R-2,5-dihydroxy-1,8-cineole 1S,2S,4S-2,4-dihydroxy-1,8-cineole 1S,2S,4S-2,7-dihydroxy-1,8-cineole 1S,4E-p-menth-4(8)-en-3-one-9-ol 1α,3β,14α,20-tetrahydroxy-20R,22R-witha-5,24-dienolide 1α,3β,22R-trihydroxyergosta-5,24E-dien-26-oic acid 1α,3β,27-trihydroxy-20S,22R-witha-5,24-dienolide 1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid 1β,3β,16β-trihydroxy-5α-cholesta-7,23-dione 1β,3β,6α-trihydroxy-4α(15)-dihydrocostic acid 2',3',4,4'-tetrahydroxychalcone 2',3'-dideoxythymidine 2',3-dihydroxy-5'-methylchalcone 2',4,4',9-tetrahydroxy-dihydrochalcone 2',5'-dihydroxyflavanone 2'-C-methylmyricetin 2'-hydroxy-3'-prenylgenistein 2'-hydroxy-6-prenylgenistein 2'-hydroxyflavanol 2'-hydroxyflavone 2,12-diketoporrigenin 2,15-dihydroxypentadecanoic acid 2,17,18-trihydroxyoctadecanoic acid 2,2',4,4'-tetrahydroxy-bibenzyl 2,2-dihydroxyacetic acid 2,2-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid 2,2-dimethylallylic alcohol 2,2-propanediol 2,2′-dimethoxy-7-hydroxy-4′,5′-methylenedioxy-isoflav-3-ene 2,3,4,5,6-pentahydroxy-9,10-dihydrophenanthrene 2,3,6-trihydroxybenzoic acid 2,3-bis(hydroxymethyl)oxirane-2-carbonitrile 2,3-butandiol 2,3-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran-5-propanoic acid 2,3-dihydro-R-menthiafolic acid 2,3-dihydro-R/S-menthiafolic acid 2,3-dihydroxy-3'-carboxymethoxy-propionic acid 2,3-dihydroxy-3'-carboxymethoxyl-propionic acid 2,3-dihydroxy-undec-4-enoic acid 2,3-methylenedioxy-5-allylphenol 2,4,10-trideacetyltaxol A 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid 2,4,6-trinitrophenol 2,4-dichlorophenoxyacetate 2,4-dichlorophenoxyacetic acid 2,4-dihydroxy-5,6-dimethylbenzoic acid 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-propylbenzoic acid 2,4-dihydroxy-cis-cinnamic acid 2,4-dihydroxyacetophenone 2,4-dihydroxybenzyl alcohol 2,4R-dimethyl-docos-2E-enoic acid 2,4S,6S,8S,10S-pentamethyl-tetracos-2E-enoic acid 2,4S,6S-trimethyl-tetracos-2E-enoic acid 2,5-dihydroxybenzoic (gentisic) acid 2,5-dihydroxycinnamic acid 2,6-diexohydroxy-1,8-cineole 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid 2,6-dihydroxybenzoic acid 2,9-deacetyltaxacustone 2-(1,2-dihydroxy-ethoxy)-D-glycerol 2-(2,3-dihydroxypropylsulfanyl)acetic acid 2-(2,4-dihydroxyphenyl)acetonitrile 2-(2-acryloylethyl)carbamic acid 2-(2-hydroxyphenyl)acetic acid 2-(3-hydroxybutyl)-1,3-dimethyl-5-oxocyclohex-3-ene-1-carboxylic acid 2-(3-hydroxyphenyl)-ethanol 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol 2-(4-hydroxyphenyl)acetic acid 2-(4-hydroxyphenyl)acetonitrile 2-(4’-hydroxyphenyl)-(E)-ethen-1-ol 2-(4’-hydroxyphenyl)-(Z)-ethen-1-ol 2-(7H-purin-6-ylamino)ethanol 2-(tetradecyl)hexadecanol 2-amino-17-methylgentriaconta-4,17-diene-1,3-diol 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) 2-amino-3-bromo-5-(trifluoromethyl)phenol 2-amino-3-hydroxycyclopent-2-enon 2-amino-6-methyldec-6-en-1-ol 2-amino-glyceraldehyde diacetal 2-aminopropanol 2-bromo-4-(trifluoromethyl)aniline 2-butenoic acid 2-chloroadenine 2-cyanoethanol 2-deoxypentitol 2-desoxy-α-ecdysone 2-dodecanoyl-3-hydroxy-docosanoic acid 2-hydroxy-1,4-benzoxazine-3(2H)-one 2-hydroxy-1-phenylethan-1-one 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile 2-hydroxy-2-adamantylethanol 2-hydroxy-2-methylbutanenitrile 2-hydroxy-21-methyltricosanoic acid 2-hydroxy-3-methylbut-2-enenitrile 2-hydroxy-cis-17-hexacosenoic acid 2-hydroxy-methyl-propiononitrile 2-hydroxyacrylaldehyde 2-hydroxygypsogenin 2-hydroxyheptadec-3E-enoic acid 2-hydroxynaringenin 2-hydroxynervonic acid 2-hydroxyoctadeca-3E-enoic acid 2-hydroxyoleic acid 2-methyl-3-hydroxy-4-methoxy-pentanoic acid 2-methyl-hypoxanthine 2-methyl-icos-2E-enoic acid 2-methylbutane-1,2,3,4-tetraol 2-methylpent-2-en-1-ol 2-metyl-3-buten-2-ol 2-metyl-oxazoline 2-nonyl-4,6-dihydroxybenzoic acid 2-octenoic acid 2-oxindole-3-acetate 2-oxoethylideneamino uracil 2-oxopropylideneamino uracil 2-phenyl-4-hydroxy-6-methylchromane 2-phenylethanamine 2-sulfomalonic acid 2-trimethylsilyl-ethanol 2-[(R)-1-carboxyethylamino]ethyl phosphonate 20(30)-en-quinovic acid 20,25-dihydroxy-3,4-seco-5α-dammar-4(28),23-dien-3-oic acid 20R,24R-24,25-epoxy-3β,11β,15-trihydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24R-3β,11β,24,25-tetrahydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24S-3β,16β,25-trihydroxy-20,24-epoxy-9,19-cyclolanost-6-one 20R-18,20-epoxystrophanthidin 20R-protopanaxadiol 20S,24R-epoxy-dammaran-3β,6α,12β,25-tetrol 20S-18,20-epoxycannogenin 20S-18,20-epoxystrophanthidin 21-hydroxydocosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic acid 21-hydroxydocosa-8E,11E,14E-trienoic acid 21-hydroxysolasodine 21S,22S,23R,3β,21α,22β,30-tetrahydroxy-21,23-epoxycycloart-24-ene 21β-hydroxysaikogenin G 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one 22,25-diepisolasodine 22,25-epoxyfurost-5-en-27-ol 22-hydroxy-16-deoxoeucosterol 22-oxo-olean-11,13(18)-dien-3β-ol-30-oic acid 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene 22α,25R-spirosol-5-en-3β,12β,27-triol 22α,25R-spirosol-5-en-3β,12β-diol 22α-hydroxysaikogenin G 23,11(13)-guaiatreiene-12,6-olide-2-one 23,24-dihydroxyneoruscogenin 23-amino-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanol 23-amino-tetracosane-2,3,22-triol 23-hydroxy-demissidine 23-hydroxytormentic acid 23-oxo-30-norolean-12-en-3α,20α-diol-28-oic acid 23-oxo-olean-12-en-3α,30-diol-28-oic acid 23-oxo-olean-12-en-3α-ol-28,29-dioic acid 23-oxorotungenic acid 23S-17,23-epoxy-27-norlanost-8-en-3β,15β,24,28-tetrol 23S-17,23-epoxy-3β,27,28-trihydroxy-27-norlanost-8-en-24-one 24,25-epoxyergosta-5-en-3β-ol 24-hydroxychiisanogenin 24-hydroxyterminolic acid 24-methyldesmosterol 24-methylenecholesterol 24-oxorotundioic acid 24-oxotormentic acid 24-peroxy-5α-dammar-25-en-3β,12β,20S-triol 24R-ethyl-5α-cholest-7-en-3β-ol 24β-ethylcholesta-5,22,25-trien-3β-ol 25-al-olean-18-en-30-oic acid 25-anhydrocimigenol 25-phenylpentacosanoic acid 25epi-ruizgenin 25R-17,23-epoxy-3β,23S,30,31-tetrahydroxy-lanost-8-en-26-oate 23,26-lactone 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-12-one 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-9-en-12-one 25R-5α-furostan-2α,3β,26-triol 25R-5α-furostan-3β,6β,22α,26-tetrol 25R-5α-spirostan-1α,3β-diol 25R-5α-spirostan-2α,3β,12β-triol 25R-5α-spirostan-3β,12α-diol 25R-5α-spirostan-3β,12β-diol 25R-5α-spirostane-2α,3β,5-triol 25R-5β-furost-20(22)-en-2β,3β,26-triol 25R-5β-spirostan-3β,24S-diol 25R-furost-4-en-3-one 25R-furost-4-en-3β,22,26-triol 25R-furost-5-en-3β,14,22,26-tetrol 25R-furost-5-en-3β,17α,22α,26-tetrol 25R-furostan-1β,3β,4β,5β,22,26-hexol 25R-furostan-2α,3β,26-triol 25R-spirost-5-en-3β,12α-diol 25R-spirost-5-en-3β,17,24R-triol 25S-5α-spirostan-1β,3α-diol 25S-furost-4-en-3β,22,26-triol 25S-furost-5-en-3β,14α,22,26-tetrol 25S-furost-5-en-3β,22α,26,27-tetrol 25S-spirost-5-en-3β,17α,27-triol 25S-spirost-5-en-3β,22α,26,27-tetrol 25S-spirostan-3β-ol 25S-spirostane-3β,5β,6α-triol 26-deoxyactein aglycon 27-oxo-1,3R-octacosanediol 27-oxoursolic acid 28,22R-carbonyloxy-hopan-17,24-diol-30-oic acid 29-(4-hydroxyphenyl)-3S-methoxy-4R-methylnonacosane-9R,11S-diol 2E,4S,6S,8S-tetramethylhexadec-2-enoic acid 2E,4S,6S,8S-tetramethyltriacont-2-enoic acid 2R,3-dihydroxy-tetracos-17Z-enoic acid 2R,3R,4S,5S-tetrahydroxypyrrolidine 2R,3S-5,7,8,4'-tetrahydroxydihydroflavanol 2R,5S-2-((E)-1-hydroxyprop-1-en-2-yl)-5-methylcyclohexanone 2R-5,7,8,4'-tetrahydroxy-flavanone 2R-hydroxy-heneicos-3E-enoic acid 2R-hydroxy-heptadec-3E-enoic acid 2R-hydroxy-icos-3E-enoic acid 2R-hydroxyheneicosanoic acid 2R-hydroxyoctadec-3E-enoic acid 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid 2S,4S,6S,8S-tetramethyl-lignoceric acid 2S,4S,6S-trimethyl-lignoceric acid 2S,4S-dimethyl-behenic acid 2S-amino-10-((1R,2R)-2-decylcyclopropyl)decane-1,3R-diol 2S-amino-11-phenylundecane-1,3S,4R-triol 2S-amino-13-phenyltridecane-1,3S,4R-triol 2S-amino-6-phenylhexane-1,3S,4R-triol 2S-amino-8-phenyloctane-1,3S,4R-triol 2S-hydroxy-4-oxopentanoic acid 2S-phenylpropanoic acid 2α,3α,19α,23-tetrahydroxyolean-12-ene-28-oic acid 2α,3β,19α-trihydroxyolean-12-ene-24,28-dioic acid 2α,3β,19α-trihydroxyurs-12-ene-24,28-dioic acid 2α,3β,23-trihydroxyurs-12,19-dien-28-oic acid 2α,3β-(22R)-cholestane-6-one-2,3,22-triol 2α,7,12-trihydroxykessane 2α,7,8β-trihydroxykessane 2α,7-dihydroxykessane 2α-hydroxy-11α,13-dihydro-1-epi-inuviscolide 2β,23-dihydroxy-acacic alcohol 3',4',5,6,7-pentahydroxyisoflavone 3',4',6,7-tetrahydroxyisoflavone 3',4'-dihydroxy-6-hydroxymethylflavanone 3',4'-dihydroxy-6-methylflavanone 3',4'-dihydroxyflavanone 3',4'-dihydroxyflavone 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine 3'-hydroxy-6-hydroxymethylflavanone 3'-hydroxyflavanol 3'-hydroxyphloretin 3'-methoxy-5,7,4'-trihydroxy-flavanone 3'R-hydroxymarmesin 3,3',4,4'-tetrahydroxy-μ-truxinic acid 3,3',4,9,9'-pentahydroxy-4'7-epoxy-5',8-lignan 3,4'-dihydroxyflavone 3,4-dehydro-5-carboxystrictosidine aglycon 3,4-dehydro-6-hydroxymellein 3,4-difluorobenzoic alcohol 3,4-dihydro-3-methoxyasperuloside aglycon 3,4-dihydroaucubin 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid 3,4-dihydroxy-6-(3',4'-dihydroxy-E-styryl)-2-pyron 3,4-dihydroxy-6-(4'-hydroxy-E-styryl)-2-pyron 3,4-dihydroxyacetophenone 3,4-dihydroxyallylbenzene 3,4-dihydroxybenzaldehyde 3,4-dihydroxybenzoic acid, protocatehuic acid 3,4-dihydroxyphenyl-1,2-ethanediol 3,4-hydroxy-6-(3'-hydroxy-4'-methoxy-E-styryl)-2-pyron 3,4-secogypsogenic acid 3,5,5-trimethyl-4-hydroxy-ethylcyclohexa-2-en-1-one 3,5,5-trimethylcyclohex-3-en-1-ol 3,5,7-trihydroxy-coumarin 3,5-dichlorobenzene-1,2-diol 3,5-dihydroxybenzyl alcohol 3,6,2'-trihydroxyflavonol 3,6-diphenylbenzene-1,2,4-triol 3,7,11,15,19,23,27,31-octamethyldotriacontanol 3,7,12,20(S)-tetrahydroxy-dammar-5,24-diene 3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene 3,7-dimethyl-3,8-dihydroxy-oct-1-ene 3,7-dimethyloct-1-ene-3,6,7-triol 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one 3-(3,4-dichlorophenyl)-propan-1-ol 3-(3-hydroxyphenyl)propanoic acid 3-(4-chlorophenyl)-propan-1-ol 3-(4-fluorophenyl)-propan-1-ol 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 3-(4-hydroxyphenyl)-1-propanol 3-(4-methylphenyl)-propan-1-ol 3-(4-trifluoromethylphenyl)-propan-1-ol 3-(hydroxymethyl)-2-pentylphenol 3-(methylthio)propanoic acid 3-acetyl-7-hydroxycoumarin 3-aminobutyric acid 3-aminopropan-1-ol 3-aminopropanol= SMILES NCC{1}CO 3-dihydroalisol A 3-epi-serratagenic acid 3-hydroxy propanoic acid 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one 3-hydroxy-11α,12α-epoxyolenane-28,13β-olide 3-hydroxy-2-hydroxymethylanthraquinone 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-2-methylbutanoic acid 3-hydroxy-3-methylbutanol 3-hydroxy-germacra-1(10)-en-6,12-olide 3-hydroxy-β-ionol 3-hydroxycoumarin 3-hydroxyphytanol 3-hydroxyvaline 3-methoxy-4-hydroxy-phenol 3-methyl-acetobenzene-2,4-diol 3-methyl-but-3-en-1,2S-diol 3-methylbut-2-en-1-ol 3-methylbut-3-en-1-ol 3-methylbutan-1,2,3,4-tetraol 3-methylindolyl glucosinolate aglycon 3-methylindolyl glucosinolate aglycon 2 3-methylnaphthalene-1,6,8-triol 3-nitropropanol 3-oxo-1,25R-hexacosanediol 3-oxo-isopolygalic-13(14)-ene-28-acid 3-oxo-lup-20(29)-en-1β,11α-diol-28-oic acid 3-oxo-α-ionol 3-oxohederagenin 3-pentyl-1,2,5-benzenetriol 3-phenyl-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one 3-phenyl-1-propanol 3-phenylpropanoic acid 3-[2-hydroxyethyl]-4-hydroxymethyl-hex-4-en-oic acid 30-hydroxyrotundic acid 30-norolean-12-en-3α,20α,23-triol-28-oic acid 30-norolean-12-en-3α,20α-diol-28-oic acid 3a-oxa-3a-homo-6α,12β,20S-dihydroxydammar-3-one 3d-hexitol 3d-hexonic acid 3R,6R-3-methoxy-α-ionone 3R-desmethylvogeloside aglycon 3R-hydroxy-2R-tetradecyldocosanoic (mycolic C36) acid 3R-hydroxy-undecanoic acid 3R-phyllodulcin 3R-thunberginol H 3S,11S-dihydroxy-palmitic acid 3S-desmethylvogeloside aglycon 3S-thunberginol H 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid 3α,11α-dihydroxy-lup-20(29)-en-28-oic acid 3α,11α-dihydroxylup-23-al-20(29)-en-28-oic acid 3α,23,29-trihydroxyolean-12-en-28-oic acid 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid 3β,14α,20,27-tetrahydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 3β,16α,23α-epoxycucurbita-5,24-dien-ll-one 3β,16α,24-trihydroxyoleana-12-en-28-oic acid 3β,16β,17α-trihydroxycholest-5-en-22-one 3β,16β,23,28-tetrahydroxyolean-18-ene 3β,19α-dihydroxy-urs-12-en-24,28-dioic acid 3β,20,27-trihydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,20α,23-trihydroxy-30-nor-olean-12-en-28-oic acid 3β,21β,28-trihydroxyolean-12-en 3β,23,27-trihydroxylup-20(29)-en-28-oic acid 3β,23-dihydroxy-lup-20(29)-en-28-oic acid 3β,23-dihydroxyolean-12-en-28-oic acid 3β,4α-dihydroxy-23-norolean-12-en-28-oic acid 3β,4β-dihydroxy-7,8-dihydro-β-ionol 3β,4β-dihydroxy-7,8-dihydro-β-ionone 3β,6α,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,6β,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,7β,15α-trihydroxyolean-12-en-28-oic acid 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione 3β,7β,18,20,26-pentahydroxy-(20S)-dammar-24-ene 3β,8β-dihydroxy-13-methoxyguaia-4(15),10(14)-dien-1α,5α,6β,11β-H-12,6-olide 3β-hydroxy-13-epimanool 3β-hydroxy-5α,14α-androst-8-en 3β-hydroxy-isopolygalic-13(14)-ene-28-acid 3β-hydroxy-isopolygalic-14(15)-ene-28-acid 3β-hydroxy-olean-12-ene-23,28,30-trioic acid 3β-hydroxy-solanascone 3β-hydroxy-solavetivone 3′-azido-3′-deoxythymidine 4"-hydroxyimperatorin 4'-hydroxy-6-hydroxymethylflavanone 4'-hydroxy-6-methylflavanone 4'-hydroxy-6-methylflavone 4'-hydroxyflavan-4(S)-ol 4'-hydroxyflavone 4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 4,4'-dihydroxy-β-truxinic acid 4,5,6-trihydroxy-2-methoxyhexanoic acid 4,5-dihydroblumenol 4,8,12,16,20-pentamethylheptanol 4,8,12,16,20-pentamethyltricosanol 4-(2-aminoethyl)phenol 4-(2-hydroxypropyl)phenol 4-(2-nitroethyl)phenol 4-(4-nitrophenylazo)aniline 4-(dimethylamino)phenyl]diazenyl}phenol 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-(t-butyl)-benzoic alcohol 4-amino-2-hydroxybutanol 4-amino-butanol 4-aminobutyric acid 4-aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile 4-azidobutanol 4-bromobenzoic acid 4-Bromobenzyl alcohol 4-Chlorobenzyl alcohol 4-chlorophenol 4-chlorophenyl carbamic acid 4-demethoxyumbilicaxanthone A 4-demethoxyumbilicaxanthone B 4-dihydrophaseic acid 4-fluorobenzoic alcohol 4-hydroxy-15′-carboxylfarnesyltoluquinol 4-hydroxy-2-isopropylidene-5-methyl-3(2H)-furanone 4-hydroxy-2R,3R-epoxy-3-methylbutyronitrile 4-hydroxy-3-(3-methyl-2-butenyl)benzoic acid 4-hydroxy-3-methylbut-2Z-ene nitrile 4-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,5-dien-1-one 4-hydroxy-5-methylfuran-3(2H)-one 4-hydroxy-6-pentyl-2-pyrone 4-hydroxy-benzyl-nitrile 4-hydroxy-benzyl-thiocarbamate (E) 4-hydroxyalangifolioside aglycon 4-hydroxybenzaldehyde 4-hydroxybenzyl alcohol 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol 4-Hydroxybutyl 4-hydroxycoumarin 4-hydroxyglucobrassicin aglycon 4-Hydroxyindolylmethyl 4-hydroxymethylcatechol 4-hydroxyphenazine-1-carboxylic acid 4-hydroxysafranal 4-methoxyfuran-2(5H)-one-5β-ol 4-methoxyindol-3-ylmethyldesulfoglucosinolate 4-Methoxyindolylmethyl 4-methylbenzoic alcohol 4-methylresorcinol 4-methylthiobutyldesulfoglucosinolate 4-phenylbutan-1-ol 4-pyridylcarbamic acid 4-trifluoromethylbenzoic alcohol 4-[(1E)-3-hydroxy-1-propen-1-yl]-1,3-benzenediol 4-[(3R)-3-hydroxybutyl]benzene-1,2-diol 4R,6R-2,3-dihydro-menisdaurilide 4S,6R-2,3-dihydro-aquilegiolide 4S-methylheptacosanol 4α(15),11β(13)-tetrahydroridentin B 4α(15)-dihydroridentin B 4α-methyl-24E-stigmasta-7,24(28)-dien-3β-ol 4β-17,23-epoxy-3β,28-dihydroxy-27-norlanost-8,22-dien-24-one 4′-hydroxy-α-mangostin 5"-hydroxyimperatorin 5'-deoxy-5'-(methylthio)adenosine 5'-hydroxymorin 5(S)-5-carboxystrictosidine aglycon 5,2'-dihydroxy-7,8,6'-trimethoxyflavone 5,6,7,2',3',4',5'-heptahydroxyflavone 5,6,7,3',4',5'-hexahydroxyflavone 5,6,7,8,2',3',4'-heptahydroxyflavone 5,6,7-trihydroxycoumarin 5,6,8-hydro-7-amino-hexanoic acid 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one 5,6-dihydroxymellein 5,6-epoxy-5,6-dihydro-3-hydroxy-β-ionol 5,7,2',3',4',5'-hexahydroxyflavone 5,7,2',3',5',6'-hexahydroxyflavone 5,7,2',6'-tetrahydroxyflavonol 5,7,8,4'-tetrahydroxy-dihydroflavanol 5,7-dihydroxy-2,2,8-trimethyl-2H-chromene-6-carbaldehyde 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5,7-dihydroxy-2-methylchroman-4-one 5,7-dihydroxy-2-methylchromone 5,7-dihydroxy-2-propylchromone 5,7-dihydroxy-4,6-dimethylphthalide 5,7-dihydroxychromone 5,8-tetradecadienoic acid 5,9,10-trimethyl-8-oxo-9-tetradecene-5-yl-3,3,5-trimethylcyclohexanone 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylic acid 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid 5-(hydroxymethyl)benzene-1,2,3-triol 5-(hydroxymethyl)benzene-1,3-diol 5-aminopentan-1-ol 5-chloro-6-hydroxymellein 5-deoxysesamoside aglycon 5-ethyl-2-methylbenzene-1,3-diol 5-exo-hydroxycamphor 5-hydroxy-2-decenoic acid 5-hydroxy-7,8-dimethoxyflavone 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid 5-hydroxy-indole-3-acetate 5-hydroxy-indole-3-acetic acid 5-hydroxycanthin-6-one 5-hydroxyemodin 5-hydroxymethyl-2'-deoxyuridine 5-hydroxymethyluracil 5-hydroxypentanoic acid 5-Hydroxypentyl 5-hydroxyurdamycin B aglycon 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one 5-methyl-4-hydroxy-3(2H)-furanone 5-nitro-1,2-dihydropyridin-2-ol 5-oxovaleric acid 5-phenylpentan-1-ol 5-trifluoromethyl-1,2-dihydropyridin-2-ol 5-trifluoromethylpyridone 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid 5α,23R,25S-spirosolan-3β,23S-diol 5α,23S,25S-spirosolan-3β,23S-diol 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien 5α-carboxystrictosidine aglycon 5α-dammar-25-en-3β,12β,20S,24-tetrol 5α-furost-25(27)-en-1β,3α,4α,22,26-pentol 5α-furost-25(27)-en-1β,3α,4α-triol 5α-furost-25(27)-en-1β,3β,4α,22,26-pentol 5α-furostan-2α,3β,6β,22,26-pentol 5α-furostan-3β,22α,26-triol 5α-pregnan-3-ol-20-one 5α-pregnan-3β,5α,6β,16β,20α-pentol 5α-spirost-25(27)-en-1β,2α,3β-triol 5α-spirost-25(27)-en-1β,3β-diol 5β,16β-dihydroxybufalin 5β,23S,25R-spirosolan-3β,23S-diol 5β,6β-dihydroxy-boschnaloside aglycon 5β-hydroxy-7,8-dehydrocalotropin aglycon 5β-pregnan-3β,14β,21-triol-20-one 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,7-dihydroxy-3,7-dimethyl-2E-octanol 6,7-dimethyllumazine 6,7-tetrahydrobellidifolin 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 6,8-dihydroxy-aristolic acid II 6,8-dihydroxyisorhamnetin 6-(4-fluorophenyl)-hexanoic acid 6-(4-methylphenyl)-hexanoic acid 6-(4-trifluoromethylphenyl)-hexanoic acid 6-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(hydroxymethyl)-3-pyridinol 6-(hydroxymethyl)-lumazine 6-amino-hexanoic acid 6-amino-hexanol 6-aminohexanol 6-aminopurin 6-chloro-1H-indole-3-carboxylic acid 6-demethylsterigmatocystin 6-deoxyascorbic acid 6-deoxyascorbic acid natrium salt 6-deoxycatalpol aglycon 6-deoxymelittoside 6-desoxyquadranoside V aglycon 6-desoxyquadranoside VI aglycon 6-epiaucubin 6-epiharpagide aglycon 6-epistilbericoside aglycon 6-hydroxy-2-amino-hexanoic acid 6-hydroxy-3,7-dimethyl-2E,7-octadienol 6-hydroxymusizin 6-keto-7β-deacetylnomilol 6-mercaptohexanoic acid 6-methoxy-2,3-methylenedioxy-5-allylphenol 6-methoxypterin 6-methyl-7-hydroxylumazine 6-methylptaquilosin 6-nonylcyclohex-2-en-1-ol 6-prenylapigenin 6-trans-2-hydroxyvinyl-5,7,4'-trihydroxyflavone 6E,10E,14E-13,19-dihydroxy-3S-geranyllinalool-16-oic acid 6E,10E,14Z-12,20-dihydroxy-geranyllinalool 6R,9R-dihydroxy-3-keto-ionol-4-ene 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6Z,9Z,12Z,15Z,18Z-docosapentaenoic acid 6β-hydroxy-7-epiloganic acid aglycon 6″,7″-dihydroxycannflavin A 7,4'-dihydroxy-3'-methoxy-isoflavone 7,7'-dihydroebuloside 3-methylbutanoate aglycon 7,8-dihydroxycoumarin 7,8-dihydroxyflavanone 7,8-epoxy-8-epi-loganic acid aglycon 7-deoxy-8-epi-loganic acid aglycon 7-hydroxy-3,7-dimethyl-2E,5-octadienol 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 7-methylocta-2Z,4E-dienoic acid 7-Methylsulfinylheptyl 7R,8S-dehydrodiconiferol derivative 7R-1(10),4-germacradiene-2R,6S,11-triol 7S,8S-dehydrodiconiferol derivative 7α-hydroxyclerosterol 7β-hydroxyclerosterol 8,11β,13-trihydrodesacylcynaropicrin 8,9,10,11,13,14-hexahydroneofusapyrone aglycon 8,9,10,11-tetrahydroneofusapyrone aglycon 8-(4-fluorophenyl)-octanoic acid 8-(4-methylphenyl)-octanoic acid 8-(4-trifluoromethylphenyl)-octanoic acid 8-(trifluoroacetamido)octanol 8-aminooctanol 8-deoxylactucin 8-desoxy-11α-methyl-lactucin 8-epideoxyloganic acid 8-epihastatoside aglycon 8-epiloganic acid 8-epiloganin acid aglycon 8-epiloganin aglycon 8-hydroxy-10-hydrosweroside aglycon 8-hydroxy-2,7-dimethyl-4H-benzopyran-4-one 8-hydroxy-6-methylflavone 8-hydroxy-cis-cinnamic acid 8-hydroxy-cis-p-coumaric acid 8-hydroxy-trans-p-coumaric acid 8-hydroxytetradec-5E-enoic acid 8-methoxynaphthalene-1,6-diol 8-methylsulfinyloctyldesulfoglucosinolate 8-phenyloctanoic acid 8-prenylapigenin 8β,15-dihydroxy-1(10),3,11(13)-guaiatriene-12,6-olide 8β-hydroxydigitoxigenin 9-(1,3-benzodioxol-5-yl)-4,6,7-trihydroxy-3H-benzo[f][2]benzofuran-1-one 9-(2-decylcyclopropyl)non-4Z-enoic acid 9-dehydrohecogenin 9-epiblumenol B 9-hydroxy-5-megastigmen-4-one 9-hydroxy-6R-linalool 9-hydroxy-8-epihastatoside aglycon 9-hydroxy-tetrahydroalstonine 9-hydroxycarvone 9-hydroxyeugenetin 9-methoxycarbonylnonyl 9-oxononanoic acid 9-phenylnonanoic acid = SMILES {1}SCCCCCCCC a-pyrrolidinose form of Pse5Ac7NR3HOBut abelioside B aglycon abutiloside A aglycon Ac or O-linked Cm acaindinin aglycon acetonyl actein aglycon adoxosidic acid aglycon1_10 aglycone spacer ainslioside aglycon ajugol aglycone ajugol iridoid aglycon, 6R/6S alangifolioside aglycon aldulosonic acid alginate alisol F alisol G alizarin aloe-emodin aloin aglycon alpinoside ampelozigenin anagallosaponin II aglycon andrograpanin anemarrhenasaponin II aglycon anemarrhenasaponin IV aglycon angucyclinone annuioinone G antirrhide aglycon aplysterol arabinan arabinan-(mannan core) arborescoside arborescosidic acid ardisimamilloside A aglycon ardisimamilloside D aglycon ardisimamilloside E aglycon ardisimamilloside F aglycon arjungenin arjunic acid arm-biotin armillarigenin aromadendrin arsonate ascandroside aglycon ascleposide A aglycon ascleposide B aglycon ascleposide C aglycon ascleposide D aglycon ascleposide E aglycon ascosteroside B aglycon asebotin aglycon aspalathin aglyconC6 asperalacid E aglycon asperfuran Aspergillus glycoprotein asperopterin B auroside aglycon austrocortinin auxarthonoside aglycon azelaic acid azido b-alanyl-DNCP b-resorcylic acid balhimycin aglycon bartsioside aglycon batatasin III bayogenin= SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 beauverichelin A aglycon beesioside I aglycon bellericagenin A bellidifolin benzofuran type neolignan benzyldesulfoglucosinolate betanidin biopterin bipindogenin bis-sinapoic acid bisphenol A bleomycin aglycon blumenol B bodinone borneol boschnaloside aglycon boschnaloside nitrile aglycon branched (1-3,1-6)-b-D-glucan (ID: 41329,41330) branched arabinan brasilane E aglycon brevicuspisaponin 1 brevicuspisaponin 2 bronssonetine K aglycone bronssonetine L aglycone broussonetinine A BSA bucharioside aglycone bupleurogenin B burnettramic acid B aglycon burnettramic acid C aglycon burnettramic acid D aglycon burnettramic acid E aglycon but-3-enohydroximol C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 C35-phosphodolichol cadaverine calamin calcitriol camptothecin canavaliol candicanoside A aglycon canescegenin cannflavin B cannogenol capensioside aglycon carboxyatractyligenin cardiosdiospermin carnemycin D aglycon carnemycin E aglycon carnemycin F aglycon carnemycin G aglycon carthamidin carthamin aglycon cartormin aglycon caryan (ID 12525) caryoptoside caudatoside aglycone CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 cell wall mannan cell wall polymer (ID 23222) cell wall polysaccharide cell wall polysaccharide (ID 27153) cell wall polysaccharide (ID 28305) centrolobol CH2OH-CHOH-O-CH(CH2OH)-CH2OH CH2OHCH(CH2OH)OCH(O)CH(O)CH2OH CH2OHCH(CH2OH)OCHCH(AcNH)CH2OH chains with fucosylated and nonfucosylated N-acetyllactosamine (LacNAc) units chains with N-acetyllactosamine (LacNAc) units chartarlactam D aglycon chebulic acid christinin A aglycon chrysoeriol6C cimiracemoside H aglycon cinchonain Id cis-linalool-3,6-oxide cis-linalool-3,7-oxide cis-p-menthane-1,7,8-triol cis-piceatannol cis-sinapic alcohol cis-zeatin (9-protonated) cladosporin clitoriacetal collemin A aglycon combregenin combretastatin A-1 combretastatin B-1 coprogen cordyol C core mannan core, ID 147676 or ID 147677 corilagin cornin aglycon cornoside aglycone cosmosporaside B aglycon cotylenol epimer CPS chain (ID 30228) crepiside C aglycone crotaramosmin cyanoethanol cyclamigenin B cyclamiretin D cyclic acetal cycloarta-22,24-dien-27-oic acid cyclobutanemethanol cyclonerodiol cycloneroside B aglycon cycloneroside E aglycon cycloneroside С aglycon cyclopassifloic acid A cyclopassifloic acid C cyclopassifloic acid D_31 cyclopassifloic acid E cyclopassifloside VI aglycon cyclopropylmethanol cynaroside A aglycon D-galactan I (ID: 25313) D-mannose, L-rhamnose, L-arabinose chains with 1,2 linkage dactylfungin A aglycon dactylfungin B aglycon dammar-20(22),24-dien-3β,12β-diol dammar-20(22),24-dien-3β,6α,12β-diol dammar-24-en-3β,12β,19,20S-tetrol dammar-24-en-3β,19,20S-triol dammar-25-en-24-one-3β,12β,20S-triol dammar-25-en-3β,12β,20S,24R-tetrol dammaran-3β,6α,12β,20R,25-pentol daphylloside davidigenin DBCO-N3 deacetyasperulosidic acid aglycone deacetylisoipecoside aglycon deca-2E,4E,6E-trienoic acid deca-4,6,8-triyne-1-ol decarboxyquinovic acid deidaclin aglycon demethyleugenol demethylisoalangiside aglycon demethyloleuropein aglycon demethyloleuropein aglycon core dendranthemoside A aglycon denthyrsinin deoxyglabrolide deoxynivalenol depsitinuside aglycon dermochrysone desacetylhookerioside desacetylscillirosidin desmethylasporyergosterol desmethylasporyergosteron dextran-type polysaccharide DHPP dibromobisphenol A dictamnoside A aglycon dictamnoside B aglycon dictamnoside C aglycon dictamnoside C aglycone dictamnoside D aglycon dictamnoside D aglycone dictamnoside E aglycon dictamnoside E aglycone dictamnoside F aglycone didymin aglycon digitogenin dihydro-conduritol A dihydroconiferol dihydrocornine aglycon dihydrojasmonate dihydrojasmonic acid dihydrokaempferol dihydropenstemide aglycon dihydrosinapic alcohol diiodobisphenol A DIM2BOA dioctadecylamide dioxindole-3-acetic acid diplazioside V aglycon diplazioside VI aglycon dithioethanol dithiohexanol divicine dodec-2E-enoic acid dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol dodecan-2-ol dodecane-1,11S-diol dT(6-4)T dunnianoside B aglycon dunnisinoside aglycon duranterectoside D aglycon duroin aglycone ebuloside aglycon ECA (ID 11055) elatoside E elatoside F elenolic acid ellagic acid endo-2-cineolylol enfumafungin aglycon enmenol enoxolone ent-16β-hydroxybeyeran-19-oic acid entacapone enyne alcohol enynediol epi-isoobacunoic acid epiaucubin aglycon epicoccamide D aglycon (1-OH form) epicoccamide D aglycon (3-OH form) epifusicoccin H aglycon epiphlomurin aglycon epipinoresinol ergosta-7,22-dien-3β-ol ergostane 1 erinacine A aglycon erinacine B aglycon erinacine C aglycon erinacine D aglycon erinacine H aglycon erinacine K aglycon erinacine P aglycon erinacine R aglycon eriodictyolC8 eriodictyolPosition eriosematin A erythro-coniferyl-pinoresinol derivative erythro-guaiacylglycerol escinol aglycon estriol estrone ethyl-1-imino-1-amine etioline euphroside eurobenzophenone C euscaphic acid eustomoside aglycon eutypinic acid eutypinol evernimicin exophilin B1 ferulic aldehyde fisetinidol fomitoside C aglycon fomitoside E aglycon forpinioside B aglycon forpinioside C aglycon fulicinerine fumigatoside B aglycon fumigatoside C aglycon fumigatoside D aglycon fumihopaside A aglycon fumihopaside B aglycon furost-5-en-1β,3β,22,26-tetrol furostan-1β,2β,3β,4β,5β,22,26-heptol furostan-1β,3β,4β,5β,22,26-hexol fusarenon X fuscoatroside aglycon fusicoccin F aglycon O{18}C[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({16}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] fusicoccin S aglycon galactan or arabinogalactan galactoarabinan (Gal2-Ara5) galtonioside A aglycon gamabufotalin gentrogenin germacra-1(10),4(5)-dien-2α,6α,7β,11β-olide germacranolide derivative 2 gigantol gingkotoxin5' GlcNAc1Gal2Glc5Kdo2 gleditsiasaponin C aglycon glinoside A aglycon glinoside B aglycon gliocladinin D aglycon glochidionolactone A aglycon glochidionolactone B aglycon glucan moiety glucoalissin glucobarbarin glucobarbarin aglycon glucobrassicanapin glucobrassicianapin aglycon glucobrassicin glucoiberin gluconapin gluconapin aglycon gluconapoleiferin gluconapoliferin gluconasturtiin aglycon glucoraphanin aglycon glucoraphenin aglycon glucosibarin glutaric acid Glycogen, amylopectin glycyrrhetinic acid glyoxal-lysine dimer glyoxalic acid gonocaryoside E core aglycon isomer goodyerin aglycon guaianolide 1 gulsamanin aglycone gymnestrogenin gymnocladussaponin G aglycon gynocardin aglycon H or O-methyl phosphamide H or O-methylphosphamide halosmysin C aglycon hannokinol hapepunine harzianoside A aglycon harzianoside B aglycon hastatoside aglycon HDIBOA hebevinoside aglycon heloniogenin hemsleyanoside A aglycon hemsleyanoside B aglycon hemsleyanoside C aglycon hemsleyanoside D aglycon heptadec-8E-ene-2,16-diol heptadec-9E-ene-1,16-diol heptane-1,2,3,4,5,6,7-heptol hesperetin chalcone hexacosanethionic acid hexadec-7Z-enoic acid hexadecane-1,15-diol hexadecane-1,16-diol hexadecenol hexose region hirtusneanine hirundigenin R1 HOCH2-CH(COOH)-CH(OH)-CH2OH holacurtinol aglycon hookerioside hopan-17,24-diol-28,22-olide hopan-24-ol-28,22-olide HS-toxin A aglycon HS-toxin B aglycon HS-toxin C aglycon hyalodendroside A aglycon hyalodendroside B aglycon hydramacroside A aglycone hydramacroside B aglycone hydroconiferyl alcohol hydroxybrassicin aglycon hydroxydestruxin B hydroxyethylidene acetal hydroxyquinol hymatoxin K aglycon hymatoxin L aglycon hypomonticuside aglycon hypoxyloside A aglycon hypoxyloside B aglycon hypoxyloside C aglycon hypoxyloside D aglycon hypoxyloside E aglycon hypoxyloside F aglycon icariside B3 aglycon icariside B4 aglycon icariside E1 aglycon icariside E2 aglycon icariside E3 aglycon icariside E4 aglycon icariside F1 aglycon ichangensin ichangin ilexosapogenin B imperialine indigotide C aglycon indigotide D aglycon indigotide E aglycon indol-3-ylmethyldesulfoglucosinolate indole-3-propionic acid indoloditerpene inermoside aglycon integrifonol A integrifoside A aglycon integrifoside B aglycon integrifoside D aglycon integristerone A ipolamiide aglycone ipurolic acid irisolidone iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) iso-obacunoic acid iso-pentanol isoangustone A isodahurinol isodihydrocadambine aglycon isoetin isofucosterol isolimonic acid isologanine isopentenol isopentenyladenosine isopeonol isoptaquilosin isoquercitrin isoterrestrosin B aglycon isotorachrysone ivasperin ixerin D aglycon ixerin F aglycon ixerin Y aglycone ixoroside ixoside aglycon jasmonate jasmonic acid jatamansinol jejucarboside B aglycon jejucarboside C aglycon jejucarboside D aglycon jejucarboside E aglycon juglanthraquinone A jujubogeninAdd20 julibrogenin B ketologanic acid aglycon kinetin (9-protonated) kingiside aglycon kinoin B kitigenin krasilnikolide A aglycon kryptogenin kudzusapogenol C kurarinone l(10),3,11(13)-guaiatriene-12,6-olide-2-one L-erythro-neopterin L-erythronic acid 1,4-lactone L-leucinol L-p-hydroxyphenyl lactic acid L-threo-biopterin lab-13(E)-en-8α,15,19-triol laciniatoside IV aglycon laciniatoside V aglycon lactone of deacetyasperulosidic acid aglycone lactucide A aglycon lactucin lactyl-peptide laetiposide F aglycon lamiide aglycone lamiridoside lamouroxide lantanoside aglycon lavandufolioside lecaniside D aglycon lethedocine leucinostatin A Lewis (x/y) antigen-O-antigen (ID 29415) Lewis (y) antigen lignan 8 lilagenin limonin linarioside aglycon linolenate or linoleate linolenic acid or linoleic acid loniceracetalide A aglycon loniceracetalide B aglycon lotaustralin luciamin aglycon lumazine lup-20(29)-en-3α,11α,23-triol-28-oic acid lyaloside aglycon lyalosidic acid aglycon lyoniresinol macedonoside C macrolactin A macrophyllogenin madecassic acid majoroside majoroside aglycon maleic acid malfilamentoside B aglycon malsteroside C aglycon maltol mannan mannan backbone polysaccharide (ID 12034) mannan core mannan with inner core, ID 41207 manniflavanone marcogenin marmesinine aglycon mathemycin A aglycon mearnsetin meglutol meltoside aglycon menisdaurilide mericeramide A aglycon mericeramide B aglycon meso-hannokinol metachelin A aglycon metachelin B aglycon methanol-d3 methoxycarbonyldiorcinol methoxyneoglucobrassicin aglycon methylacetophenone methyldesacetylasperulosidic acid methylglyoxal-lysine dimer microcarpin monomelittoside monoterpene glycoside monotropein monotropein aglycon moracin P morroniside aglycon mudanpioside G aglycone mussaendoside Q aglycon mussaendosidic acid mutilin mycoketide C30 mycoketide C32 mycol-11E-enic acid mycolate (C80) mycolate derivative mycolate derivative B mycolate-arabinan-galactan myrotheside C aglycon myrotheside D aglycon N(6),N(6),N(6)-trimethyl-L-lysine N(6)-dimethyladenosine 5'-phosphomorpholidate N-(2-hydroxybenzyl)acetamide N-(2-hydroxyphenyl)-2-hydroxyacetamide N-(2-hydroxyphenyl)acetamide N-(3,4-dihydroxyphenyl)acetamide N-(diaminomethylidene)formamide N-acetyl-2,3-dihydroxypropenamine N-deformylated polysaccharide (ID 29630) N-hydroxy-5-norbornene-2,3-dicarboxylic acid imide N-hydroxy-solasodine N-methyl-L-proline N-methylacetimidoyl N-methylasimilobine N-nitroso N-nitroso (-OH) N1-(2-((3-hydroxypropyl)thio)ethyl)adipamide N6-benzyladenine (9-protonated) naphtalene-1,8-diol naphthalen-1-ylcarbamic acid naphthalene-1,4-diol naphthaleneacetic acid naringenin6C naringeninC8 nemotinic acid neoglucobrassicin neopentologenin neoprazerigenin A neosolaniol neriagenin nerolidol nidurufin nigakinone nigrosphaerin A aglycon nitrile nonacosanoic acid noricaritin norkurarinone norswertianin nortrachelogenin O-antigen (ID 10704) O-antigen (ID 11140) O-antigen (ID 11143) O-antigen (ID 11269) O-antigen (ID 11901) O-antigen (ID 11994) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen (ID 20062) O-antigen (ID 22402) O-antigen (ID 22660) O-antigen (ID 22805) O-antigen (ID 22807) O-antigen (ID 249000) O-antigen (ID 25367) O-antigen (ID 25397) O-antigen (ID 25565) O-antigen (ID 25687) O-antigen (ID 25696) O-antigen (ID 25699) O-antigen (ID 25876, 25878, 25879) O-antigen (ID 26257) O-antigen (ID 26383) O-antigen (ID 26896, ID 26895) O-antigen (ID 26929) O-antigen (ID 28461, ID 28462, ID 28463) O-antigen (ID 28556) O-antigen (ID 29296) O-antigen (ID 29300) O-antigen (ID 29393) O-antigen (ID 29667) O-antigen (ID 29942) O-antigen (ID 30515) O-antigen (ID 30648) O-antigen (ID 31692) O-antigen (ID 333) O-antigen (ID22695) O-antigen (IDs 22809, 22810) O-antigen + linker (ID 10241, ID 10243, ID 10244) O-antigen + linker (ID 10702, ID 10703) O-antigen + linker (ID 22015) O-antigen + linker {-3-aDDHep,-2-aDDHep,-6-aDDHep} O-antigen + outer core + inner core O-antigen ID 11706 O-antigen ID 11708, 11710 O-antigen ID 25706 O-demethylmetoprolol O-polysaccharide O-polysaccharide (ID 10792) O-polysaccharide (ID 10793) O-specific polysaccharide + core O-unit or O-antigen polymer obacunoic acid obtusine obtusolactam octa-2E,4E,6E-trienoic acid octacosane-1,3R,27R-triol octadec-9E-ene-1,18-diol OHCH2CH2OCH2CHNH2 olean-11,13(18)-dien-3α-ol-28-oic acid olean-11,13(18)-dien-3β,16α,23,28,30-pentol olean-11,13(18)-dien-3β,22β-diol-30-oic acid olean-11,13(18)-dien-3β,23,28-triol olean-11-en-3β,13α,23,28-tetrol olean-11-en-3β,22β,24-triol-30-oic acid olean-11-en-3β,22β-diol-30-oic acid olean-12-en-27-al-28-oic acid olean-12-en-28-oic acid olean-12-en-2β,3β,16α,24-tetrol-23,28-dioic acid olean-12-en-3α,23-diol-28,29-dioic acid olean-12-en-3β,11,23,28-tetrol olean-12-en-3β,11α,16β,28-tetrol olean-12-en-3β,11α,23,28-tetrol olean-12-en-3β,16α,21β,22α,24,28-hexol olean-12-en-3β,16α,21β,22α,28-pentol olean-12-en-3β,18α,22β-triol olean-12-en-3β,22α,24,29-tetrol olean-12-en-3β,22α,28-triol olean-12-en-3β,24-diol-30-oic acid olean-12-en-3β,6β,16α,28-tetrol olean-12-en-3β-ol-27,28-dioic acid olean-13(18)en-3β-ol-28-oic acid olean-18-en-3β,11α,16β,23,28-pentol olean-3β,12α-diol-28,13β-olide olean-9(11),12-dien-3α-ol-28-oic acid oleandolide oleyl alcohol oligo or polysaccharide side-branch oligoglucan ophioglonin orbiocrellin A aglycon osladin aglycon osmundalactone osthenol other -4)[Ac(1-2)bXMur(1-4)bDGlcNAc(1- chain outer core (ID 40642, ID 40647) oxidized xylose deuterated derivative oxophytodienoic acid oxymarmesin O{1}C{2}CO p-anisic acid p-coumaric alchohol p-menth-2-ene-1,6-diol pachygenol passifloric acid peaoniflorigenin pectolinarigenin peniciside aglycon penostatin F penostatin I pentadecan-7-ol peruvianoside A aglycon peruvianoside B aglycon peruvianursenol C pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon petranol petunioside A aglycon petunioside C aglycon phase I O side chain phaseoside IV aglycon phenolphtiocerol phenylacetate phenylethane-4,7,8-triol phlomurin aglycon phlomuroside aglycon phloretinC3 phloroacetophenone phlorobutyrophenone phloroglucin picrocrocin aglycon pierisformoside B aglycon pierisformoside C aglycon pinicolic acid C pityriacitrin D aglycon plantasioside aglycon platanoside plumieride aglycon podorhizol polymyxin B1 polysaccharide (ID 26986, ID 26987, or ID 26988) polysaccharide (IDs 224313, 124320, 124314) poriferasterol porphyra-334 precarthamin aglycon pregn-5-en-3β,16β-diol-20-one pregn-5-en-3β,17α,20α-triol pregn-5-en-3β,20β-diol pregn-5-ene-3β,14β-dihydroxy-7,20-dione pregn-6-ene-3,5,8,12,14,17,20-heptol pridentigenin E product of alkaline degradation of the aDGalp(1-3) progoitrin aglycon propane-1,1,2,3-tetraol propane-1,3-diol propane-2,2-diol protein (Asp-VSG) protein (eGPI-mucin) protein CSP, MSP-1 to MSP-10 protein MSP-1 and MSP-2 protein nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn protein of sVSG prototimosaponin AIII aglycon pseudoaglycon 1 (NAc-pAG-Ub,Lb) pseudobaptigenin pseudoprototimosaponin AIII aglycon ptaquilosin pteridanone pterocarposide aglycon pulchelloside I aglycon pumiloside aglycon puniceusine O aglycon pyridin-1-ium-3-carboxamide pyridoxamine quadranoside I aglycon quadranoside V aglycon quadranoside VI aglycon quadranoside VII aglycon quadranoside VIII aglycon quadranoside X aglycon quercitrin questinol R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one R-2-dihydroxypropanol (reduced R-lactic acid) raffinose aldehyde in hydrate form randiasaponin I aglycon reduced lumazine regiolone rehmannioside D repeat unit of EPS (ID 12344) repeating unit LTA (ID 28606, ID 28607) repeating unit of LTA (ID 29517) repeating unit of LTA (ID 29520) repeating units of teichoic acid (IDs 12356-12359) repeating units of teichoic acid (IDs 12361-12363) repeating units of the lipoteichoic acid (ID 29183, ID 29517) repeating units of the lipoteichoic acid (ID 29519, ID 29520 reptoside aglycon resorcinoside V aglycon resveratrolC4 Rh4 aglycon rishitin rocaglaol romurtide roselipin aglycon rotundiogenin B rotungenic acid rubiginone A2 S-nitroso S-perillic acid S39163/F–I aglycon Saccharomyces glycoprotein saikogenin A saikogenin C_2 salicortin aglycon samogenin sandosapogenol sandrosaponin III aglycon sandrosaponin IV aglycon sandrosaponin VI aglycon sandrosaponin VIII aglycon sapindoside B aglycon sarauricilarin saroside aglycone schidigeragenin B schidigerasaponin E1 aglycon schismoside aglycon schizonepetoside D aglycon schizonepetoside E aglycon scillirosidin scirpenol scorzoside aglycon scyllo-quercitol (1-deoxy-scyllo-inositol) secologanic acid aglycon secologanin aglycon sennidin A sennidin B sescandelin B shanzhside sibiricogenin sickingine aglycon sinapic acid sitakisogenin3 < untitled 44 > < untitled 45 > < untitled 46 > < untitled 47 > < untitled 48 > < untitled 49 > < untitled 50 > < untitled 51 > < untitled 52 > < untitled 53 > < untitled 54 > < untitled 55 > < untitled 56 > < untitled 57 > < untitled 58 > < untitled 59 > < untitled 60 > < untitled 61 > < untitled 62 > < untitled 63 > < untitled 64 > < untitled 65 > < untitled 66 > < untitled 67 > < untitled 68 > < untitled 69 > < untitled 70 > < untitled 71 > < untitled 72 > < untitled 73 > < untitled 74 > < untitled 75 > < untitled 76 > < untitled 77 > < untitled 78 > < untitled 79 > < untitled 80 > < untitled 81 > < untitled 82 > < untitled 83 > < untitled 84 > < untitled 85 > < untitled 86 > < untitled 87 > < untitled 88 > < untitled 89 > < untitled 90 > < untitled 91 > < untitled 92 > < untitled 93 > < untitled 94 > < untitled 95 > < untitled 96 > < untitled 97 > < untitled 98 > < untitled 99 > < untitled 100 > < untitled 101 > < untitled 102 > < untitled 103 > < untitled 104 > < untitled 105 > < untitled 106 > < untitled 107 > < untitled 108 > < untitled 109 > < untitled 110 > < untitled 111 > < untitled 112 > < untitled 113 > < untitled 114 > < untitled 115 > < untitled 116 > < untitled 117 > < untitled 118 > < untitled 119 > < untitled 120 > < untitled 121 > < untitled 122 > < untitled 123 > < untitled 124 > < untitled 125 > < untitled 126 > < untitled 127 > < untitled 128 > < untitled 129 > < untitled 130 > < untitled 131 > < untitled 132 > < untitled 133 > < untitled 134 > < untitled 135 > < untitled 136 > < untitled 137 > sodium 4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate sodium 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oate solamargine aglycon solasod-5-en-3β,12β,27-triol solasod-5-en-3β,12β-diol sordarin D aglycon sordarin F aglycon sorigenin spathodic acid spinonin aglycon spirost-5-en-1β,3β-diol spirost-5-en-3β,14-diol spirost-5-en-3β-ol spirosta-5,20-diene-3β-ol spirosta-5,25(27)-diene-1β,2α,3β,12β-tetrol sporulositol A aglycon sporulositol B aglycon sporulositol C aglycon sporulositol D aglycon stachlic acid A stachyboside A aglycon stachyboside B aglycon steroid 1 stesakine stigma-5-ene-3β-ol stigmast-22-en-3β-ol stigmast-5-en-3,29-diol stigmast-7-en-3β-ol stigmasta-5,24(28)-diene-3β-ol stigmasta-7,22,25-trien-3β-ol stilbene-2,3,4',5-tetrol stilbericoside aglycon strictomoside aglycon stromemycin aglycon sulfocholine sulfurenic acid sulfurous acid sutherlandin taraxinic acid teasterone teichoic acid (ID 12057) teichoic acid (ID 12445) teichoic acid (ID 12447) teichoic acid (ID 12449) teichoic acid (ID 12451) teichoic acid (ID 29142) teichoic acid (ID 29163, ID 29164) teichulosonic acid (ID 11774) teichulosonic acid (ID 11779) teichulosonic acid (ID 28628, ID 31082) telephenone C aglycon tenellin terezine L aglycon tetrabromobisphenol A tetrachlorobisphenol A tetradecan-2-ol tetradecan-2S-ol tetradecane-1,14-diol tetradecane-2,13-diol tetraether lipid (C95H189O16P) tetrahydroxysilan teucardoside aglycon thalicoside A2 aglycon thaxtomin A thaxtomin B the deacylated polysaccharide (ID26545, ID26546, ID26547, ID26548) thioacyl thregalose-lipid threo-coniferyl-pinoresinol derivative thunaloside aglycon tiglic alcohol tigogenin = SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] timosaponin E2 aglycon tinocordiside aglycon torachrysone torilolone tormentic acid tracherogenin trachyloban-19-oic acid trans-linalool-3,6-oxide trans-linalool-3,7-oxide trans-obacunoic acid trans-p-coumaric acid trans-p-menthane-1,7,8-triol traxillagenin tribromobisphenol A trichaspside C aglycon trichaspside D aglycon trichoacorside A aglycon trichobisabolin X trichodin A trichosordarin A aglycon trifochalcanoloside I aglycon trifochalcanoloside II aglycon trifochalcanoloside III aglycon triglochinin aglycon tuberonic acid tubocaposide B aglycon uhdenoside aglycon umbellic acid umbilicaxanthone A umbilicaxanthone B undecane-1,11-diol undecaprenol) undefined tetrahydroxyflavon moiety undetermined structure of C15H22 aglycone unidentified C4H8N5 unidentified component unknown iridoid urdamycinone A aglycon urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O uroterpenol vanillin verbascosaponin A aglycon verbascosaponin aglycon verbenalin vernoniol A1 vernoniol A3 vernoniol A4 vernoniol B1 vernoniol B2 versicolorin B vespertiline vibo-quercitol (1-deoxy-myo-inositol) viburtinoside I aglycon virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside Z10 aglycon virescenoside Z16 aglycon virescenoside Z6 aglycon virescenoside Z7 aglycon virescenoside Z8 aglycon virescenoside Z9 aglycon viscidulin III volkenin aglycon vomilenine VSG-protein water elimination product of the aldehyde wogonin xanthone xanthorin xylaphenoside A aglycon xylarioxide B aglycon xylarioxide D aglycon xylarioxide E aglycon xylarioxide F aglycon yayoisaponin B aglycon YM-202204 aglycon Z-4-hydroxy-3-hydroxymethyl-but-2-ene nitrile zaluzanin C zeatinNglucoside zeatinOglucoside zeaxanthin zinc proteinase GP63 zingeron zizyphoiside A aglycon α-5-amino-3,5-dideoxy-D-galacto-octulosonic acid α-D-5-deoxy-5-methylthio-xylofuranose α-homonojirimycin α-mangostin α-zearalenol β-deutziogenin β-estradiol β-linked O-chain β-zearalenol Δ16-neriagenin ω-hydroxyxanthorin				202 129 78 69 57 55 47 45 44 43 42 41 40 40 40 38 35 34 34 33 31 31 31 31 31 30 30 29 28 28 27 27 26 24 24 24 24 23 23 22 22 22 22 21 21 21 20 20 20 19 19 19 19 19 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES N{2}c1ccccn1    SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12  SMILES CC([C@@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O    SMILES O{3}C1=C(C2=C{53}C(O)={54}C(O){55}C(O)=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1  SMILES {1}OP(OC)(N)=O  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC{14}[C@]4(O)[C@]3([H])CC[C@@]([H])2C1  SMILES NCC{1}CO    SMILES C(CN){1}CO  SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1  SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O  SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1{5}C(O)={6}C{7}C(O)={8}C3  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@]({27}C(O)=O)4[C@@](C)3CCC2C1(C)C  SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H]    SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H]  SMILES C/C(C)=C/[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC{3}[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]36C[C@]2(OC6)O1  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES O{3}C1=C(C2=CC={54}C(O)C=C2)OC3=C({5}C(O)=C{7}C(O)=C3C/C=C(C)\C)C1=O    SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC12  SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]({23}C(O)=O)(C){3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1  SMILES O{3}C1=C(C2=CC={54}C(O)C=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1  SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4  SMILES CCCCC{5}C(O)CC(O)C{1}C(O)=O    SMILES CCCCC{5}C(O)C{3}C(O)C{1}C(O)=O    SMILES CCCCC{5}[C@@H](O)C{3}[C@@H](O)C{1}C(=O)O  SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13  SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}[C@@]1(CC[C@@H](C){26}[CH2]O)O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H]){19}[C@](C)(O)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C  SMILES CC[C@H](C)C[C@H](C)C[C@H](C){13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C){14}[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1  SMILES O{1}CCC1=CC=CC=C1  SMILES [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}C1(CC[C@@H](C){26}[CH2]O)O  SMILES C{20}[C@H](O){17}[C@]1(O)CC{14}[C@@]2(O)[C@]1(C){12}[C@H](O)C[C@H]3{8}[C@@]2(O)CC=C4[C@]3(C)CC{3}[C@H](O)C4  SMILES n1cccc{2}c1N  SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1C=C{7}C(O)={8}C3  SMILES CC([C@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O    SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O  SMILES O{54}C1=CC=C(/C=C/C2=C{3}C(O)=C{5}C(O)=C2)C=C1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O  SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)C{1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]    SMILES N{2}C(C){1}CO  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}C(O)=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES O=C(C){17}[C@]3(O)CC{14}[C@]4(O)C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C)CC5  SMILES C1=C{1}C(=CC=C1[N+](=O)[O-])O  SMILES Nc1ncnc2[nH]{9}cnc12    SMILES Nc1ncnc2{9}[nH]cnc12    SMILES Nc1ncnc2{1}[nH]cnc12    SMILES C1=NC2=NC=NC(={9}C2N1)N  SMILES O{14}[C@@]12[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)[C@@H]({20}[C@@](C)O)CC2  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C/C(C)=C\CC1=C2C(C({3}C(O)=C(C3=CC=C(OC)C=C3)O2)=O)={5}C(O)C={7}C1O  SMILES O{1}[C@H]1[C@@]2([H]){5}[C@@]({6}[C@H](O)C{8}[C@]2(C)O)(O)C=CO1  SMILES CC[C@H](C)C[C@H](C)/C=C(C)/{13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(=O)O  SMILES O{2}C1=CC=CC=C1{7}CO  SMILES C=C{2}C(C)(C)O  SMILES CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2{28}C(O)=O)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C    SMILES O{10}CC1=C{6}[C@@H](O)[C@H]2[C@@H]1{1}[C@H](O)OC=C2  SMILES O{1}CCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)C{32}CO  SMILES [H][C@]12[C@@]({23}CO)({24}CO){3}[C@@H](O){2}[C@@H](O)C[C@]1(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{21}[C@H](O)C[C@](C)4[C@@](C)3CC2  SMILES O=C[C@]1(C){3}[C@@H](O)CC[C@]2(C)C3CC=C4[C@@]5([H])CC(C)(C){21}[C@@H](O){22}[C@H](O)[C@]5({28}CO){16}[C@H](O)C[C@@]4(C)[C@]3(C)CCC12  SMILES O{4}C({3}C(O)C{1}C/1O){5}C(O)C1=C\C#N    SMILES N#C/C=C1{1}C(O)C{5}C(O){4}C(O){3}C\1O  SMILES CC([C@@H]1C{15}[C@@H](O){14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES NCCCCC{1}O    SMILES NCCCC{1}CO    SMILES O{1}CCCCCN  SMILES CC(/C(C)=C/C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC{3}[C@H](O)CC3=CC{8}[C@@]2(O){14}[C@]4(O)[C@@]1(C){17}[C@@](C(C)=O)(O)CC4)=O)C  SMILES CC(C)CC{22}[C@H](O)[C@@H](C)[C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)C{1}[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES    SMILES O{7}[C@H](C1=CC=CC=C1)C#N    SMILES O{7}[C@H](C1=CC=CC=C1)C#N  SMILES O{1}C(C=C(C=C1C(C2=C3{8}C(O)=C{6}C(O)=C2)=O)C)=C1C3=O  SMILES N{2}[C@@H](C){1}CO  SMILES [H][C@]1(O[C@@]2(OC[C@@H]({27}CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES O{1}CCCN  SMILES [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C1=CC={2}C(C(=C1)C(=O)N)N  SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O    SMILES C1C2{8}C(C(S1)CCCCC(=O)O)N{10}C(=O)N2    SMILES C1C2C(C(S1)CCCC{1}C(=O)O)NC(=O)N2  SMILES O=C1C[C@H](OC2=C1{5}C(O)=C{7}C(O)=C2)C3=C{53}C(O)={54}C(O)C=C3  SMILES COC1=CC(CC=C)=CC={1}C1O  SMILES 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Cc1ccc(N(=O)=O)cc1{7}CO  SMILES CC[C@H](C(C)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C{3}[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@@H](C)[C@@]1([C@]34C)[H])C[C@@]3([H])[C@]5([H])CC[C@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O  SMILES C=C{6}C(O)(C)CC/C=C(C)/{1}CO  SMILES C=CC(C)(O)CC/C=C(CO)/{1}C(O)=O  SMILES O=C(O)/C=C/c2cc1ccoc1c{6}c2O  SMILES C/C(=C\C=C\{1}C(=O)O)/C(=O)C  SMILES CCC(O)/C=C/C=C/C=C/{1}C(=O)O  SMILES CCC(O)/C=C/C=C\C=C\{1}C(=O)O    SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H]({2}[C@@H]({1}CO)N)O  SMILES C[C@@H](OC1=O)C{2}[C@H]1O    SMILES C[C@H](C{2}[C@H]1O)OC1=O  SMILES O=C3c1{5}c(O)c{7}c(O)cc1OC(c2cc{54}c(O){53}c(O)c2){3}C3O  SMILES O=C(O){8}[C@@H](O)Cc1cc{4}c(O)c(O)c1    SMILES CCCCCCCCCC({8}C(O)CC/C=C/{3}[C@H]({2}[C@H]({1}CO)N)O)=C  SMILES CCCCCCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES O{3}[C@@H]({2}[C@H]({1}CO)N)C/C=C/CC/C=C\CCCCCCCCC  SMILES 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SMILES O=C1OCC2=C1C(C)(C)C{5}[C@H](O)C2  SMILES O=C(O)/C=C/c2ccc1occc1{4}c2O  SMILES O{4}C/C=C(C#N)/{1}CO  SMILES O{55}C1=CC(/C=C/C2=C{3}C(O)={4}C(O){5}C(O)=C2)=C{53}C(O)=C1  SMILES C/C=C/CCC1=CC2=C(C(O1)=O){8}C(O)={7}C(O){6}C(O)=C2  SMILES {9}C(O)/C=C/C1=CC={4}C(O){3}C(O)=C1  SMILES OCC(O{1}C(O)C(NC(C)=O)CO)CO      SMILES c1cc(ccc1{7}[C@H](C#N)O)O  SMILES C{2}[C@@H](O)CCC1=CC=C(O)C=C1  SMILES CC2(C)c1c(O)cc{1}c(O)c1C[C@@H]2O    SMILES CCCC{7}[C@H](O)[C@@H]1C/{4}C(O)=C\C(=O)O1  SMILES C{2}[C@H](O)CCC1=CC=C(O)C=C1  SMILES COc1c{8}c(O)c2{9}c(O)c3c(cc2c1)C{3}[C@@](C)(O)CC3=O  SMILES C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)=C{6}C(O)={5}C2O  SMILES C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)=C{6}C(O)=C2  SMILES N#C/C=C1{6}[C@H](O){5}[C@@H](O){4}[C@H](O)C=C\1  SMILES O{4}[C@@H](C{6}[C@H]/1O)C=CC1=C\C#N    SMILES N#C/C=C1{6}[C@H](O)C{4}[C@H](O)C=C\1  SMILES O{4}[C@@H](C{6}[C@@H]/1O)C=CC1=C\C#N    SMILES N#C/C=C1{6}[C@@H](O)C{4}[C@H](O)C=C\1  SMILES O=S(O/N={8}C(S)/CC1={2}C(O)C=CC=C1)(O)=O    SMILES O=S(O/N={9}C(C{7}C(O)C1=CC=CC=C1)\S)(O)=O  SMILES O=C1/C(CC2=C1{4}C(O)=C{6}C(O)={7}C2O)=C/C3=CC={54}C(C=C3)O  SMILES C/C3=C/1c4c(C)cc(O)c5{55}c(O)ccc(OC1(O)c2{8}c(O)ccc(O)c2C3=O)c45  SMILES CC1={2}C(O){1}C(O)=C(C(CCC2C({12}CO)C)C)C2=C1  SMILES CC(C1={2}C(O){1}C(O)=C2[C@@]3(C)CCC{14}[C@](C)(O)C3CCC2=C1){19}CO  SMILES O=c2c1c{7}c(O)c{5}c(O)c1oc3{4}c(O){3}c(O){2}c(O){1}c(O)c23  SMILES CC(C(C1={3}C(C(CC2=CC={54}C(C=C2)O)=NC1=O)O)=O)CCCCCCCCC(CCCCCCCCC{26}[C@H]({27}CO)O)=O  SMILES O={1}C(O)CCCCCCCCCCCCCCCCCCCCCCCCC{27}C(O)=O  SMILES O=c1c2cc{5}c(O){6}c(O)c2oc2c{3}c(O)c{1}c(O)c12  SMILES O=c2c1{1}c(O)c{3}c(O)cc1oc3{5}c(O)c{7}c{8}c(O)c23  SMILES C=CC(C1=CC={1}C(O)C={3}C1O)(C)C  SMILES C[C@H]1CCC2/C({11}C(=O)O)=C\O{1}[C@H](O)C12  SMILES Cc3c{1}c(O)c2C(=O)c1{8}c(O)cccc1{10}Cc2c3  SMILES CC(C1=NC=CC2=C1NC3=C2C={6}C(C=C3)O)=O  SMILES CC(C1=NC=CC2=C1NC3=C2C=C{7}C(O)=C3)=O  SMILES N#C{1}C1(O)/C=C\CC1        SMILES CCCCCCCCCCCCC{1}CO  SMILES O=c2{11}[nH]c3cc1cc{6}c(O)cc1c4{4}c(O){3}c(O)cc2c34  SMILES O=c2{11}[nH]c3cc1ccccc1c4{4}c(O){3}c(O)cc2c34    SMILES CCCCC/C=C\C\C=C/CCCCCCCCC{1}C(=O)O  SMILES O={1}C(O)CCCCCCCCCCC1CCCCC1  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4C[C@]6(C)C[C@H]5OC6=O  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])C[C@]({29}C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C    SMILES C=C1CC[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C    SMILES C[C@@H]1C[C@@H]2O[C@]3(O[C@@H]2{25}C(C)(C)O)[C@@H]1[C@@]1(C){12}[C@H](O)C[C@@]24C[C@@]25CC{3}[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C){15}[C@H]3O  SMILES C/C(=C\C=C\C=C(C)/C=C/C=C(C)/{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O    SMILES CC(C){14}[C@@H](O)CCCCCCCCCCCC{1}C(=O)O  SMILES C[C@]1({19}C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)({15}C(O){16}CO)C3    SMILES O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C2=C\CC3)OC2=O)/C=C3\{15}CO  SMILES CC(C)CCCCCCCCCCC[C@@H](O){2}[C@@H](N){1}CO  SMILES C[C@@]12[C@](C=CC3=C[C@@](C)(C{16}CO)CC[C@@]32[H])([H])[C@]({19}C(O)=O)(C)CCC1  SMILES CCC(C)CCCCCCCCCCCCCC{1}C(=O)O  SMILES CC1(C){3}[C@@H](O){2}[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3C{6}[C@@H](O)[C@@]12[H]  SMILES C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C)/C){26}CO  SMILES C{17}C(O)CCCCCC/C=C/CCCCCCC{1}C(O)=O  SMILES CC([C@H]1C{15}[C@@H](O){14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES O={1}C(O)CCCCCCC/C=C\C/C=C\CCCC{18}CO  SMILES C=C[C@@]3(C)CC[C@@H]2[C@](C)(CC[C@@H]1C(C)(C)CC{1}[C@H](O)[C@]12C)O3  SMILES O=C(C1={56}C(O)C={54}C(O)C=C1OC)/C=C/C2=CC={4}C(O)C=C2  SMILES O=C(O){2}C(O)(O){3}[CH](O)CCC(O)=O  SMILES O={1}C(O)C(F)(F)F    SMILES O=C(O)C(F)(F)F  SMILES CC2(C)/C=C\c1cc{7}c(O)cc1O2  SMILES C/C=C/CCC/C=C/C=C/CCCCC/C=C/C(=O)C(C)(C){1}C(=O)O  SMILES CC1(C=CC2=C(O1)C=C{4}C(O)=C2)C      SMILES O{4}C1=CC(C(OC2={53}C(O){54}C(O)=C3)=O)=C(C2=C3C(O4)=O)C4={3}C1O    SMILES [H]{3}[C@@](O)(O){2}[C@@](O)(O)C(=O)O    SMILES Cc1c{1}c(O)c(C)c(O)c1C    SMILES N{2}C(CC(N)C(O)CC(N)C(=O)O)C(=O)O    SMILES N{2}C(C{4}C(N){5}C(O)C{7}C(N){8}C(=O)O){1}C(=O)O    SMILES O=C1N({4}O)C2=CC=CC=C2O{2}C1O  SMILES CCCc1{1}c(O)c(O)c{4}c(O)c1Cl  SMILES CCCc1{1}c(O)c(O)c{4}c(O)c1Cl  SMILES CCCCCCCCCCCCCCCCC{4}C[C@H](C)/C={2}C(C)/{1}C(=O)O  SMILES Cc1cc(O)c(C){1}c(O)c1C    SMILES C([C@@H]1[C@H]([C@@H]([C@H](N1)C({7}CO)O)O)O)O  SMILES Cc1c{1}c(O)c(C)c(O)c1  SMILES C=C{14}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC{3}C(O){2}C(C)(C)O  SMILES C1=CC2=C(C=CC(=C2)O)C={2}C1O  SMILES CCCc1cccc(O)c1{7}CO    SMILES CCCc1ccc{1}c(O)c1CO  SMILES Cc1ccc(N(=O)=O)cc1{7}CO  SMILES CCCC1=C({7}CO){1}C(O)=C(C/C=C(C)\C)C=C1  SMILES C{1}(C(=O)O)N=[N+]=[N-]  SMILES N=[N+]=NC{2}CO  SMILES ClC{1}C(O)=O    SMILES CCC1=C(C(=O){1}NC1=O)C    SMILES CCCCCCC/C=C/CC/C=C/CCC{2}C(O){1}C(=O)O  SMILES OC[C@H](OC1=C(C=C(C=C1)CC{9}CO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O  SMILES O{6}C1={5}C{4}C(O)=CC(CCCCCCCC)=C1{7}C(O)=O  SMILES O={11}C(O)CC1C(NC2=C1C=CC=C2)=O  SMILES C[C@@]12CC[C@@]3({28}C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C{3}[C@@H](O)[C@H]5[C@]4(C)CC({6}[C@H](O)[C@]5({23}CO)C)=O  SMILES O{7}CCn1cc({8}CO)nn1  SMILES O={1}C(O)CCC/C=C\C\C=C/C/C=C\C\C=C/CCCC{20}CO  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C{12}[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H]5C{25}(C)(O){26}CO)CC[C@](C)4[C@@](C)3C{6}[C@H](O)C12  SMILES CC(CCC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C{3}[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)C)C  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@]({30}C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)({29}C(O)=O)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES {21}C(O)[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2{25}C(C)(C)O){15}[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C){3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13  SMILES CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C  SMILES C[C@@H](C1C{24}[C@H](O)[C@](C)(C)O1)[C@H]5{16}[C@@H](O)C[C@@]6(C)C3CCC2[C@@](C)(C){3}[C@@H](O)CC[C@@]24C[C@@]34CC[C@]56C  SMILES C[C@]1({30}CO){3}[C@@H](O)CC[C@]2(C3)[C@]43CC[C@]5(C)[C@@H]([C@H]({21}[C@H](O)O6){22}[C@@H](O)[C@H]6/C=C(C)\C)CC[C@](C)5[C@]4([H])CC[C@@]12[H]  SMILES C[C@]1({30}CO){3}[C@@H](O)CC[C@]2(C3)[C@]43CC[C@]5(C)[C@@H]([C@H]({21}[C@@H](O)O6){22}[C@@H](O)[C@H]6/C=C(C)\C)CC[C@](C)5[C@]4([H])CC[C@@]12[H]  SMILES O{1}[C@H]1C{3}[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@@]({20}[C@@]([H])(O)[C@@]5([H])CC(C)=C(C)C(O5)=O)([H])[C@@]4(C)CC[C@]3([H])[C@]21C  SMILES [H][C@]1(O[C@@](OC2=O)({23}[C@H](O)C[C@H]2C)[C@H]3C){15}[C@H](O)[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES CC1=CC[C@@H]([C@@H](C)C2{16}[C@H](O)C[C@@]3(C)C4CCC5[C@](C)({29}CO){3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O  SMILES [H][C@]1(O[C@@]2(NC[C@H](C)C{23}[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C{22}[C@H](O)[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES [H][C@]1(O[C@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])C(OC(C)=O)C[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC2[C@]1(C){23}CO  SMILES CC5(C)CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2C1(C)C{2}[C@H](O){3}[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]23C)[C@@H]4C5  SMILES O{3}[C@@H]1[C@@](C2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@](C[C@]5([H])C4=CC[C@]3([H])[C@@]2(C)CC1)(C){30}C(O)=O)({24}CO)C  SMILES [H][C@]1(O[C@@]2(OC[C@H](C){24}[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])C{6}[C@@H](O){5}[C@@]6(O)C{3}[C@@H](O){2}[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C[C@]1({31}CO){3}[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@H]5C)OC[C@@]5(O6)C[C@@H](C)C6=O)C)CC[C@@]12[H]  SMILES C[C@H]1[C@H]2[C@@H](O{22}[C@]1(O)CC[C@H]({26}[CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O){3}[C@H](O)C5  SMILES [H][C@]1(O{22}C(CC[C@@H](C){26}[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C{6}[C@H](O)[C@@]5([H])C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(O{22}C(CC[C@@H](C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C{3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES C[C@H]1[C@H]2[C@@H](O{22}C1(O)CC[C@H]({26}[CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC{3}[C@H](O)C5  SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O{22}[C@]1(O)CC[C@@H](C){26}CO  SMILES C[C@@H]({26}CO)CC{22}C(O)(O)[C@@H](C)[C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES [H][C@]1(O{22}[C@@](CC[C@@H](C){26}[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C{3}[C@@H](O){2}[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(O{22}C(CC[C@@H](C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC{5}[C@]5(O){4}[C@@H](O){3}[C@@H](O){2}[C@@H](O){1}[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(O{22}C(CC[C@@H](C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C{6}[C@@H](O){5}[C@@]5(O)C{3}[C@@H](O){2}[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O){2}[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES [H][C@]1(O{22}[C@@](CC[C@H](C){26}[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C{6}[C@@H](O)[C@@]6([H])C{3}[C@@H](O){2}[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES [H][C@]1(O[C@@]2(OC[C@H](C){24}[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O){2}[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C){17}[C@@]1(O)[C@H](C)[C@]6(OC[C@H](C){24}[C@H](O)C6)O2  SMILES C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C){12}[C@H](O)C[C@@]56C[C@@]57CC{3}[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@@H]8[C@@](CO2)(C)O8  SMILES O{3}[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3({27}CO)CC[C@]5({28}C(O)=O)C4[C@@H](C)[C@H](C)CC5)C1(C)C  SMILES C[C@]5(C)CC{17}[C@]4(O)C(=O)C[C@]3(C)C(CCC2[C@@]1(C)C{2}[C@H](O){3}[C@H](O)[C@@](C)({23}CO)C1CC[C@]23C)C4C5  SMILES CCCCC/C=C/C=C/{1}C(=O)O  SMILES CCCC#CC#C/C=C/{1}CO  SMILES O={1}C(O){2}[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC  SMILES CCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O  SMILES CCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES CCC/C=C/C=C/C=C/C=C/{2}[C@@H](O){1}C(O)=O  SMILES CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O){85}C(=O)O  SMILES CCCC{22}[C@@H](O)CCC{18}[C@H](O){17}C(O)CCCCCCCCCCCCCC{2}[C@H](O){1}C(O)=O  SMILES O{1}C{2}[C@@H](N)CCCCCCCCCCCCCC  SMILES O=C(O)CCCCCCC{2}[C@H](O){1}C(=O)O  SMILES O=C(O)CCCCC{2}[C@H](O){1}C(=O)O  SMILES C[C@]1({24}C(O)=O){3}[C@@H](O){2}[C@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H]){19}[C@](C)(O)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C=C5CCC4({28}C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)C{2}[C@H](O){3}[C@H](O)[C@@](C)({23}C(=O)O)C1CC[C@]23C)C4C5  SMILES C/C(C)=C\Cc3cc(c2cc(=O)c1{5}c(O)c{7}c(O)cc1o2)cc{54}c3O  SMILES CC1(C){3}[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)({30}C(=O)O)CC[C@]3(C)C{15}[C@H](O)[C@]45C  SMILES C{22}C(C)(O)[C@@H]1CC[C@@]2(C)C1{16}C(O)C[C@]5(C)C2CCC4[C@@]3(C)CC{3}[C@H](O)[C@](C)(C)C3CC[C@]45C    SMILES O=c({3}c(O)c(c1cc{54}c(O)cc1)o2)c3c2{8}c(O){7}c(O){6}c(O){5}c3O  SMILES CCCCC{5}C(O)C{3}C(O)C(C){1}C(O)=O  SMILES O=C(O)/C=C/C1=C{3}C(O)=C{5}C(O)=C1    SMILES O{3}C1=C{5}C(O)=CC(/C=C/C(O)=O)=C1  SMILES CC(C)c1n{2}c(O)c(C(C)C)nc1O    SMILES CCC(C)CC(C)CC(C){15}C(O)C(C)/C=C(C)/{11}C(O)C(C)/C=C(C)/{7}C(O)C(C)/C=C(C)/{3}C(C(C){1}C(O)=O)O          SMILES C[C@@]({19}CO)(C1C2)C(CC[C@]1(C)C3CC[C@](C)(C=C)C=C3C2=O)=O  SMILES C[C@@]({19}CO)(C1C2)C(CC[C@]1(C)C3=C(C[C@@](C=C)(CC3)C)C2=O)=O  SMILES O={1}C(O)CCc2ccc1occc1{4}c2O    SMILES OCC(CC{5}(C(CO)O)O)O    SMILES C(C{3}(CO)O)C(C(CO)O)O  SMILES O{1}C([C@@H]({3}[C@H](O)C)C)=O  SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O){80}C(=O)O  SMILES O{3}[C@H]1CC(C)(C)C(CCC(C)=O)=C(C)C1  SMILES O=C1OCC=C1{51}CO  SMILES O{1}C1=CC=C(O)C(OC)=C1    SMILES OC1=CC={4}C(O)C(OC)=C1  SMILES CC1=CC=CC2=C1{1}C(O)={2}C(O)C(OC)=C2  SMILES O{8}Cc1c{1}[nH]c2ccccc12  SMILES Cn1c(=O)cc{1}[nH]c1=O  SMILES C/C(C)=C\CC{20}[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1{12}[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2{6}[C@@H](O)C[C@]34C  SMILES C[C@]1(C=C)CCC2[C@@](CCC([C@]3(C){19}CO)=O)(C3C[C@@H](O)C2=C1)C  SMILES O{1}CCCC1=CC=CC=C1  SMILES CCCCC{5}[C@@H](O)C{3}[C@@H](O)C{1}C(=O)O  SMILES O{8}C1=C(C2=O)C(C[C@@](C3=CC={4}C(O)C(OC)=C3)([H])O2)=CC=C1  SMILES O{3}[C@@H](CCCCCCC{11}[C@H](CCC)O)C{1}C(O)=O  SMILES O=C1C2={8}C(O)C=CC=C2C[C@](C3=C{3}C(O)=C(OC)C=C3)([H])O1  SMILES O{8}C1=C(C2=O)C(C[C@](C3=CC={4}C(O)C(OC)=C3)([H])O2)=CC=C1  SMILES    SMILES C=C(C)[C@@H]1CC[C@]2({28}C(=O)O)CC[C@]3(C)[C@H](C{11}[C@@H](O)[C@@H]4[C@@]5(C)CC{3}[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12    SMILES C=C(C)[C@@H]1CC[C@]2({28}C(=O)O)CC[C@]3(C)[C@H](C{11}[C@@H](O)[C@@H]4[C@@]5(C)CC{3}[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12  SMILES C/C(C)=C\CC[C@@H]({21}C(=O)O)C1CC[C@@]2(C)/C4=C(CCC12C)/C3(C)CC{3}[C@@H](O)[C@](C)(C)[C@@H]3CC4  SMILES C{20}C(C)(O)[C@@H]4CCC5({28}C(=O)O)CCC3(C)C(CCC2C1(C)CC{3}[C@H](O)[C@](C)(C)C1CCC23C)C45  SMILES CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC{3}[C@H](O)[C@](C)({24}CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O){21}[C@@H]1O  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC({29}CO)[C@@]6(C)C5OC(=O)C([C@H]2C/C=C\1/C4=C(CC[C@@]12C)/[C@@]3(C)CC{3}[C@H](O)CC3CC4)C5O{22}[C@@]6(C)O  SMILES C[C@]5(C)CC[C@]4({28}C(=O)O){16}[C@H](O)C[C@]3(C)C(CCC2[C@@]1(C)CC{3}[C@H](O){4}[C@@](C)(O)C1CC[C@]23C)C4C5  SMILES CC(C)CC(C[C@@H](C)[C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H]){7}[C@@H](O)C=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES C=C1CC[C@]2([H])[C@@](CC{3}[C@H](O)C2(C)C)(C)[C@H]1CC{13}[C@](C)(C=C)O  SMILES C[C@@H]1CCC([C@H](C)[C@]1(C{54}[C@@H](O)/C(C)=C/CC2=C(O)C(C=O)=C(C)C(Cl)=C2O)C)=O    SMILES O{8}C1=C(C(O[C@@H](C){4}C2O)=O)C2=CC=C1  SMILES CC(C=C)(C)C1=CC={1}C(O)C={3}C1O  SMILES CC(C(CC{9}C(O)C)C({11}CO)=C1)(C)CC1=O  SMILES O=S(C1=CC=C({7}S)C2=NON=C21)(N)=O  SMILES NC1=CC={1}C(O)C=C1      SMILES CC({4}C1(O)CC[C@]2(CC1)C)(O2)C    SMILES CC1(C)OC2(C)CC{4}C1(O)CC2  SMILES C/C1={3}C(O)/C(=O)C(C)O1  SMILES N#C/C=C({1}CO)\{4}CO  SMILES O{4}C1=CC=C({7}C(O)=O)C=C1  SMILES C1=C{1}C(=CC=C1CC#N)O    SMILES N=c1cc{1}[nH]cc1C(=O)O      SMILES O=C1C=C(C)C2=C(O1)C={1}C(O)C=C2    SMILES CC1=C(C(CCC1=O)(C)C)/C=C/{3}C(C)O  SMILES NC(=O)c1c{4}[nH]ccc1=O  SMILES C[C@]1({28}CO){3}[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C){22}[C@H](O)[C@H]5C(CC)=O)C)CC[C@@]12[H]  SMILES O=C1C=C(OC2=C1{5}C(O)=CC=C2)C3=CC={54}C(C=C3)O  SMILES COc2c{7}c(O)cc3occ(c1c{53}c(O)c(OC)c(C/C=C(C)/C)c1)c(=O)c23  SMILES CC1=CC2=C(C(O1)=O){8}C(O)=C{6}C(O)={5}C2O  SMILES C{9}[C@H](O)/C=C/[C@]12[C@](C{3}[C@@H](O)CC2(C)C)(C)O1  SMILES O=C1C=C(C2={52}C(O)C=CC={56}C2O)OC3=C1{5}C(O)=C{7}C(O)=C3  SMILES C=CCc1c{5}c(O){4}c(O){3}c(O)c1    SMILES O{1}C1=CC(CCCCCCC)=C{3}C(O)=C1  SMILES O=C1N{1}C=C([N+]([O-])=O)C=C1  SMILES 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CCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO    SMILES O{3}[C@@H]({2}[C@H]({1}CO)N)/C=C/CC/C=C(C)/C=C/CCCCCCC  SMILES O{1}C{2}[C@@H]({3}[C@@H](/C=C/CC/C=C(/C=C/CCCCCCCCCCC)C)O)N  SMILES CCCCCCC/C=C/C(C)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES N#C[C@@H]1O[C@@]1(C){1}CO  SMILES O={6}C([C@H]([C@@](C)(O)C1)N(C)C1=O)N  SMILES O{3}[C@H]({2}[C@H]({1}CO)N)/C=C/CCC(C(CCCCCCCCC)=C)=O  SMILES C/C(CCCCCCCCCC)=C\CC/C=C/{3}[C@H](O){2}[C@@H](N){1}CO  SMILES CC(/C=C/CCCCCCCC)=C\CC/C=C/{3}[C@H](O){2}[C@@H](N){1}CO  SMILES O{1}C{2}[C@@H]({3}[C@H](/C=C/CCC/C=C(CCCCCCCCC)\C)O)N  SMILES CCCCC[C@H]([C@H]({2}[C@H]({1}CO)N)O)O  SMILES O=C1N(C)[C@](C(O)=O)({2}C(N)=O)[C@](C)(O)[C@H]1OC  SMILES CCCCCCCCC{9}C(C)(O){8}C(O)CC{5}[C@H](O){4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCCCCC{9}C(C)(O){8}C(O)CC{5}[C@@H](O){4}[C@H](O){3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCCCCCCCCCC/C(C)=C/CC/C=C/{3}C(O){2}[C@@H](N){1}CO  SMILES CCCCCCCCC/C=C/CC/C=C/{3}C(O){2}[C@@H](N){1}CO  SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}C(O){2}[C@@H](N){1}CO  SMILES CCCCCCCCC/C=C\CC/C=C/{3}C(O){2}[C@@H](N){1}CO  SMILES O=C1O[C@H](C)C{2}[C@@H]1O  SMILES C/C1=C/C(=O)CC(C)(C)[C@]12CC{2}[C@@](O)({1}CO)O2  SMILES O=C1C[C@@H](C)[C@@]2(CC[C@H]({11}[C@@](C)(O){12}CO)C2)C(C)=C1  SMILES O=C1C[C@@H](C)[C@@]2(CC[C@H]({11}[C@](C)(O){12}CO)C2)C(C)=C1  SMILES O{3}C({2}[C@H]({1}CO)N)CCC/C=C/CCCCCCCC  SMILES C/C={2}C(N)\{1}C(=O)O  SMILES CCC(C)CC(C)CC/C=C({29}C(O)=O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C(O1)=C{4}C(O)={3}C(O)C1=O  SMILES CCC(C)CC(C)CC/C=C({29}C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=C{4}C(O)={3}C(O)C1=O)C  SMILES CCC(C)CC(C)CC/C=C({29}C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=C{4}C(O)={3}CC1=O)C  SMILES N#C/{1}C(O)=C(\C=C/C(=O)O)/CC(=O)O  SMILES O{1}CC(/C(C)=C/CC/C(C)=C\C=O)=O  SMILES C/C(C)=C\CCC1=C({11}CO)C(C)=CC=C1C  SMILES C=C{6}[C@](C)(O)C/C=C/{2}C(C)(C)O  SMILES O{1}CC(/C(C)=C/C{5}C(O)/C(C)=C/{8}CO)=O  SMILES O{1}CC(/C(C)=C/CC/C(C)=C/{8}CO)=O  SMILES COc2{7}c(O)c(O)cc1C[C@@H](C)OCc12  SMILES COC1=C{52}C(O)=C(C2COC3=C(C=C{7}C(O)=C3)C2=O)C=C1  SMILES Cc1ccc([C@H](C)CC{12}[C@@H](O){13}C(C)(C)O)c{1}c1O      SMILES CC1(C)C(C(/C=C/C)=O)=C(C)C{4}C(O)C1  SMILES CCCCC{3}[C@@H](O)CC  SMILES CC({28}CO)[C@@H](C)C1OC1[C@@H](C)[C@H]6CC/C5=C/4{7}[C@H](O)[C@@H]2O[C@@]23C{3}[C@@H](O)CC[C@]3(C)C4CC[C@@]56C      SMILES C/C(=C/CC{20}[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1{12}[C@H](O)C[C@@H]1[C@@]3(C)CC{3}[C@H](O)C(C)(C)C3CC[C@]12C){26}CO  SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5({28}C(O)=O)CC[C@@]4(C)[C@]3(C)CCC2C1({23}CO)C  SMILES C[C@H](CC{24}[C@H](O){25}C(C)(C)O)[C@H]1{16}[C@@H](O)C[C@@]2(C)[C@H]3C{6}[C@H](O)[C@@H]4C(C)(C){3}[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C  SMILES CC1(C)C2{6}[C@@H](O)C[C@]3(C)[C@H](C{12}[C@@H](O)[C@@H]4[C@@H]({20}[C@@](C)(O)CC{24}[C@@H](O){25}C(C)(C)O)CC[C@]43C)[C@@]2(C)CC{3}[C@@H]1O  SMILES C{25}C(C)(O){24}[C@@H](O)CC{20}[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1{12}[C@H](O)C[C@@H]1[C@@]3(C)CC{3}[C@H](O)C(C)(C)C3{6}[C@@H](O)C[C@]12C  SMILES C{25}C(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2{12}[C@H](O)C[C@@H]2[C@@]4(C)CC{3}[C@H](O)C(C)(C)[C@@H]4{6}[C@@H](O)C[C@]23C)O1  SMILES O{54}C1=CC=C(C(C2={2}C(O){3}C(O)={4}C{5}C(O)={6}C2O)=O)C=C1  SMILES CCCCCCCCC/C(C)=C/C{6}C(O)/C=C/{3}C(O){2}C(N){1}CO  SMILES CCCCCCCCC/C(C)=C/{7}C(O)C/C=C/{3}C(O){2}C(N){1}CO  SMILES CCCCCCCCCC/C=C\CC/C=C/{3}C(O){2}C(N){1}CO  SMILES O{54}C1=CC=C(C=C1)C[C@@H]2C(C3=CC={104}C(O)C={102}C3O)=CC(O2)=O  SMILES CC1C{4}[C@@H](O)CC(C)(C)C1C=O  SMILES O=C1C{4}[C@@H](O)CO1  SMILES C{8}C(C)(O)[C@H]1C/C=C(CO)\CC1  SMILES CC1=CC[C@H]({8}C(C)(O)C)CC1  SMILES C=C(C)[C@@H]1C/C=C(C)\{6}[C@H](O)C1  SMILES C=C(C)[C@@H]1C/C=C(C)\{6}[C@@H](O)C1  SMILES O=C1C{4}[C@H](O)CO1  SMILES CC1=CC[C@@H]({8}C(C)(O)C)CC1  SMILES CCCCCCCCCC/C(C)=C/CC/C={4}C(O)/{3}C(O){2}C(N){1}CO  SMILES CCCCCCCCC/C=C\CC/C=C/C{3}C(O){2}C(N){1}CO  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)C{6}[C@H](O)C12  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C){7}[C@@H](O){6}[C@H](O)C12  SMILES OC[C@@H](OC1=C(C=C(C=C1)CC{9}CO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O  SMILES C[C@@H]1C{3}[C@@H](O)[C@H]2C(C)(C){6}[C@@H](O)CC[C@]2(C){9}[C@@]1(O)CCC1=CCOC1=O  SMILES [H]{16}[C@@]4(O)C[C@@]3(C)[C@]2([H])C/C=C\1C(C)(C)C(=O)/{2}C(O)=C\[C@@]1([H])[C@]2(C)CC[C@]3(C)[C@@]4([H]){20}[C@@](C)(O)C(=O)/C=C/{25}C(C)(C)O  SMILES O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2{11}[C@@H](O)CC4=C([C@H](C)C{23}[C@H](O){24}[C@@H](O){25}C(O)(C)C)CC[C@]34C)C1(C)C  SMILES CC[C@@H](O1)[C@](O)(C)[C@H](O)[C@@H](C){9}[C@@H](O)[C@H](C)C[C@](O)(C){5}[C@H](O)[C@@H](C){3}[C@H](O)[C@@H](C)C1=O  SMILES C/C(C)=C/C/C=C({1}C(O)=O)\C  SMILES S/{2}C(CC1=CC(O)=CC=C1)=N/OS(=O)(O)=O  SMILES C/C=C(C#N)/{1}CO  SMILES C/C=C(CC)/{1}C(=O)O  SMILES [H][C@@]1(C)O[C@]1([H])[C@]2([H])O[C@@]2([H])/C=C(C)/{1}C(=O)O  SMILES O{4}C/C=C({1}CO)\C  SMILES S/{2}C(CC1=CC=CC=C1)=N/OS(=O)(O)=O  SMILES C=CC(O)C/{2}C(S)=N\OS(=O)(O)=O  SMILES S/{2}C(CCCS(C)(=O)=O)=N/OS(=O)(O)=O  SMILES S/{2}C(CCCSC)=N/OS(=O)(O)=O  SMILES N#C/C=C/{1}CO  SMILES {6}NC1=C(/N=C/C(C)=O)C(NC(N1)=O)=O  SMILES O{1}C(/C({9}CO)=C/CC{6}C(C)(O)C=C)=O  SMILES C/C=C/{1}CO  SMILES C=CC/{2}C(S)=N\OS(=O)(O)=O  SMILES C=CCC/{2}C(S)=N\OS(=O)(O)=O  SMILES O=C(N){7}[C@H](O)C1=CC=CC=C1  SMILES O{1}CC1=CC2=C{5}C(O)=C3C(C(O[C@@H]3/C=C/C=C/C{6}CO)=O)=C2S1  SMILES C/C=C/C=C/[C@H]1CC2=C{6}C(O)={7}C({8}C(O)=C2C(O1)=O)O  SMILES C[C@H]1CCC[C@H](C[C@@H]2CC(C3={8}C(O)C={6}C(O)C=C3C2)=O)O1  SMILES C/C=C/C=C/[C@H]1CC2=C{6}C(O)=C{8}C(O)=C2C(O1)=O    SMILES O=C1C[C@H](C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13    SMILES C/C(C{11}CO)=C/C(N(CCC[C@@H](N(C)C)C(O)=O)O)=O  SMILES N#C[C@@H]1OC1({1}CO){5}CO  SMILES N#C{7}[C@@H](O)c1cc(O)ccc1  SMILES CCCCCCCC{3}[C@H](O)C{1}C(O)=O  SMILES O=C1C{3}[C@H](O)CO1    SMILES O={1}C(O)/C(C)=C/C{5}[CH](O)/C(C)=C/{8}CO  SMILES {51}S/C(CC1=CN(OC)C2=C1C=CC=C2)=N\OS(=O)([O-])=O  SMILES CS(CCC/C({51}S)=N/OS(=O)([O-])=O)=O  SMILES CS(CCCC/C({51}S)=N/OS(=O)([O-])=O)=O  SMILES CSCCCC/C({51}S)=N/OS(=O)([O-])=O  SMILES CS(CCCCCCCC/C({51}S)=N/OS(=O)([O-])=O)=O  SMILES N#C/C=C1{6}[C@H](O){5}[C@H](O){4}[C@H](O)C=C\1  SMILES N#C/C=C1{6}[C@H](O){5}[C@@H](O){4}[C@@H](O)C=C\1  SMILES O{4}C1=CC=C(C/C=N\{8}O)C=C1  SMILES O{3}[C@@H]1CC[C@]2(C)C3=C([C@@]4(CC[C@H]([C@H]({21}[CH2]O)C/C=C(C)/C(C)=C)[C@]4(CC3)C)C)CC[C@H]2C1(C)C  SMILES O={1}C(O)/C({4}CO)={3}C\O  SMILES C=C{3}C(C)(O)CCCCCC/C=C\C  SMILES COC1=CC=C(C=C1)/C=C(O2)/C(C3=C2C(OC)={6}C(O)C={4}C3O)=O  SMILES C/C(C#N)=C/{1}CO  SMILES N#C/C=C\{1}CO  SMILES O{4}C1=CC=C(/{7}C(O)=C/{9}C(O)=O)C=C1  SMILES O{4}C1=CC=C(/C={8}C(O)/{9}C(O)=O)C=C1  SMILES C=CC/C({1}S)=N/O  SMILES O{9}C/C=C\c1ccc(O)cc1  SMILES CC/C=C\C\C1=C(C)\{9}[C@@H](O)CC1=O  SMILES O=C(c1cc{54}c(O){53}c(O){52}c1O){1}[C@H](O)Cc2cc{3}c(O){4}c(O)c2    SMILES O{3}C1={4}C(O){5}C(O)=CC(CCC2=CC={12}C(O){11}C(O)=C2)=C1  SMILES OC{3}[C@](O)([H])CCO  SMILES O=c1[nH]c(=O)c6c1c3c2cccc(Cl)c2{12}[nH]c3c5[nH]c4c(Cl)cccc4c56  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CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C){21}[C@@H](O)C[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC([C@@H]1CCC2({28}C(O)=O)CC[C@@]3({27}CO)[C@]4(C)CCC5[C@](C)({23}CO){3}[C@@H](O)CC[C@]5(C)C4CCC3C21)=C  SMILES C=C(C)[C@@H]4CCC5({28}C(=O)O)CC[C@@]3(C)C2CCC1C(CC{3}C(O)[C@@]1(C){23}CO)C2CCC3C45  SMILES CC1(CC[C@@]2(CC[C@@]3(C(C2C1)=CCC4[C@]5(CC{3}[C@@H]([C@@]({23}CO)(C5CC[C@]43C)C)O)C)C){28}C(O)=O)C  SMILES C[C@@]5(C)CC[C@]4({28}C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC{3}[C@H](O){4}[C@@](C)(O)C1CC[C@]23C)C4C5  SMILES C/C1=C(CC{8}C(C)O)/C(C)(C)C{3}[C@@H](O){4}[C@H]1O  SMILES CC1=C(CCC(C)=O)C(C)(C)C{4}[C@@H](O){3}[C@H]1O  SMILES C/C(C)=C\CC[C@@H](C)[C@H]4{16}[C@@H](O)C[C@@]5(C)C2C{6}[C@H](O)C1[C@@](C)(C){3}[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C  SMILES C/C(C)=C\CC[C@@H](C)[C@H]4{16}[C@@H](O)C[C@@]5(C)C2C{6}[C@@H](O)C1[C@@](C)(C){3}[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C  SMILES CC1(C)CC[C@]2({28}C(O)=O)C{15}[C@@H]([C@]3(C)C([C@@H]2C1)=CC[C@@H]4[C@@]5(C)CC{3}[C@H](O)C([C@@H]5C{7}[C@H](O)[C@]43C)(C)C)O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)/C4=C({7}[C@@H](O)C[C@@H]12)/[C@]3(C){15}[C@H](O)C[C@H]({18}C(=O)O)[C@@]3(C)CC4=O  SMILES CC1(C){3}[C@@H](O)CC[C@@]2(C)C1C{7}[C@H](O)[C@]3({20}CO)C2CCC4({18}[C@@](C)(CC/C=C({26}CO)\C)O)[C@]3(CCC4)C  SMILES C=C(C{8}[C@@H](O)C1[C@@H]2OC([C@H]1COC)=O)[C@@]3([H])[C@]2([H])C({3}[C@@H](O)C3)=C  SMILES C=C1CC[C@]2([H])[C@@](CC{3}[C@H](O)C2(C)C)(C)[C@H]1CC{13}[C@@](C)(C=C)O  SMILES C[C@@]12CCCC1/C4=C(CC2)/[C@@]3(C)CC{3}[C@H](O)CC3CC4  SMILES CC1(C)CC[C@]2({28}C(=O)O)CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C){3}[C@@H](O)CC[C@@]34C)[C@]2(C)C1  SMILES CC1(C)CC[C@]2({28}C(=O)O)CC=C3C(CCC4[C@@]3(C)CCC3C(C)(C){3}[C@@H](O)CC[C@@]34C)[C@]2(C)C1  SMILES C[C@]5({30}C(=O)O)CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC{3}[C@H](O)[C@@](C)({23}C(=O)O)[C@@H]1CC[C@]23C)[C@@H]4C5  SMILES C[C@@H]1{3}[C@@H](O)C([C@H]2C[C@]3(C)[C@@]2(C)[C@]14CC[C@@H]3C4)=O  SMILES C[C@@H]1{3}[C@@H](O)C(C=C(C)[C@]12CC[C@@H](C(C)=C)C2)=O  SMILES CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2){5}CO)N=[N+]=[N-]  SMILES O=C1OC2=C(OC/C=C({104}CO)\C)C3=C(C=CO3)C=C2C=C1  SMILES O=C1CC(OC2=C1C=C({9}CO)C=C2)C3=CC={54}C(C=C3)O  SMILES CC1=CC2=C(C=C1)OC(CC2=O)C3=CC={54}C(C=C3)O  SMILES O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC={54}C(O)C=C3  SMILES O{54}C1=CC=C(C=C1)C2C{4}[C@@H](C3=C(O2)C=CC=C3)O  SMILES O=C1C=C(OC2=C1C=CC=C2)C3=CC={54}C(C=C3)O  SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C{3}[C@H](O)[C@H]3C  SMILES O={9}C(O)[C@@H]1[C@H]({59}C(O)=O)[C@@H](C2=CC={4}C(O)C=C2)[C@H]1C3=CC={54}C(O)C=C3  SMILES O=C{1}(O)C(OC)CC(O)C(O)CO  SMILES C{9}[C@@H](O)/C=C/{6}[C@@]1(O)[C@H](C)CC(=O)CC1(C)C  SMILES CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC{1}CO  SMILES CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC{1}CO  SMILES O{1}C1=CC=C(C{8}CN)C=C1  SMILES CC(O)Cc1cc{4}c(O)cc1  SMILES O=[N+]([O-])CCC1=CC={1}C(O)C=C1  SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]  SMILES CN(C)c2ccc(/N=N/c1cc{1}c(O)cc1)cc2  SMILES CC1={5}C(O)C(CO)=C(C)C(C)={3}C1O  SMILES O{1}CC1=CC=C(C(C)(C)C)C=C1  SMILES NCCC{1}[C@H](O)O  SMILES NCCC{1}C(O)  SMILES O={1}C(O)CC{4}CN  SMILES N#CC1=CN=C2{7}NC=NC(N)=C21  SMILES O{1}CCCCN=[N+]=[N-]  SMILES O={1}C(O)c1ccc(Br)cc1  SMILES O{7}Cc1ccc(Br)cc1  SMILES O{7}Cc1ccc(Cl)cc1  SMILES O{1}c1ccc(Cl)cc1  SMILES O=C({1}CO)Nc1ccc(Cl)cc1  SMILES C/C(C)=C\CC1={1}C(O)C2=C(CC3=C(C2=O)C={7}C(O)C={5}C3O){4}C(O)=C1  SMILES C/C(C)=C\CC1={1}C(O)C2=C(CC3=C(C2=O)C(C/C=C(C)\C)={7}C(O)C={5}C3O){4}C(O)=C1  SMILES O={1}C(O)/C=C(C)\C=C\{51}[C@@]1(O)[C@@]2(C)C{54}[C@@H](O)C[C@]1(C)OC2  SMILES FC1=CC=C({1}CO)C=C1  SMILES C/C(CC/C=C(C)/CC/C=C(C)\{65}C(O)=O)=C\CC1=C{1}C(O)=C(C)C={4}C1O  SMILES CC(C)=c1oc(C){4}c(O)c1=O  SMILES N#C[C@@H](O1)[C@@]1(C){4}CO  SMILES C/C(C)=C\Cc1cc({1}C(=O)O)cc{4}c1O  SMILES N#C/C=C(C)\{4}CO  SMILES O=C1C=C{4}C(C{8}CO)(O)C=C1  SMILES C/C1={4}C(O)/C(=O)CO1  SMILES O=C1C={4}C(O)C=C(CCCCC)O1  SMILES N#CC1=CC={4}C(O)C=C1  SMILES S={8}C(O)NCC1=CC={4}C(O)C=C1  SMILES O{4}C1=CC(CC2={52}C(O)C({57}C(O)=O)={56}C(O)C=C2)={1}C(O)C=C1  SMILES O{4}C1=CC=C(C=O)C=C1  SMILES O{4}C1=CC=C({7}CO)C=C1  SMILES {1}OC1=CC=C({7}CO)C=C1    SMILES C1=CC=C2C(=C1){4}C(=CC(=O)O2)O      SMILES O{51}Cc1ccc(O){3}c(O)c1  SMILES O=C(O)C1=CC=C{4}(O)C2=NC3=CC=CC=C3N=C21    SMILES O=C1O{5}[C@@H](O)C(OC)=C1      SMILES O{1}CC1=CC=C(C)C=C1  SMILES O{1}C1=CC(O)=C(C)C=C1    SMILES O{1}CCCCC1=CC=CC=C1  SMILES O=C({1}CO)Nc1ccncc1  SMILES O{1}CC1=CC=C(C(F)(F)F)C=C1  SMILES OC/C=C/c1cc{1}c(O)c{3}c1O  SMILES C{9}[C@@H](O)CCc1ccc(O)c(O)c1  SMILES O=C1O[C@@]2([H])C(CC{4}[C@@H](O)C2)=C1  SMILES O=C1O[C@@]2([H])C(CC{4}[C@H](O)C2)=C1  SMILES CCCCCCCCCCCCCCCCCCCCCCCC(C)CC{1}C(O)      SMILES CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4[C@H](C){3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C  SMILES C[C@]1({28}CO){3}[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C=C5C(CC)=O)C)CC[C@@]12[H]  SMILES O=C1C2=C(C={3}C(O)C(C/C=C({54}CO)/C)={1}C2O)OC3=C{6}C(O)=C(OC)C(C/C=C(C)/C)=C31  SMILES O=C1OC2=C(OC/C=C(C)\{105}CO)C3=C(C=CO3)C=C2C=C1  SMILES CSC[C@H]1O[C@H]({3}[C@@H]({4}[C@@H]1O)O)N2C=NC3=C2N=CN=C3N  SMILES O=c1{3}c(O)c(-c2c{53}c(O){54}c(O)c{52}c2O)oc2c{7}c(O){6}c{5}c(O)c12  SMILES C=C[C@@H]1[C@@H](C({23}C(O)=O)=CO{19}[C@H]1O)CC2N[C@H]({24}C(O)=O)Cc(c2[nH]3)c4c3cccc4  SMILES O=C1C=C(C2=C(OC)C=CC=C2OC)OC3=C1{5}C(O)=C{7}C(O)={8}C3O  SMILES O=C1C=C(OC2=C1{5}C(O)={6}C(O){7}C(O)=C2)C3={52}C(O){53}C(O)={54}C(O){55}C(O)=C3  SMILES O=C(C1=C(C={7}C(O){6}C(O)={5}C1O)O2)C=C2C3=C{53}C(O)={54}C(O){55}C(O)=C3  SMILES O{54}C1={53}C(O){52}C(O)=C(C=C1)C(O2)={3}C(O)C(C3=C2{8}C(O)={7}C(O){6}C(O)={5}C3O)=O  SMILES O=C1OC2=C({5}C(O)={6}C(O){7}C(O)=C2)C=C1  SMILES {8}NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H]({2}N){1}CO  SMILES O=C(C=C(C)O1)C2=C1{8}C(O)=C(C){6}C(O)={5}C2O  SMILES C[C@@H]2Cc1c(O){6}c(O)cc(O)c1C(=O)O2  SMILES C{1}[CH:1](O)/C=C/C12OC1(C)C{12}C(O)CC2(C)C  SMILES O=C1C=C(OC2=C1{5}C(O)=C{7}C(O)=C2)C3={52}C(O){53}C(O)={54}C(O){55}C(O)=C3  SMILES O=c1cc(-c2{52}c(O){53}c(O)c{55}c(O){56}c2O)oc2c{7}c(O){6}c{5}c(O)c12  SMILES O=c1{3}c(O)c(-c2{56}c(O)ccc{52}c2O)oc2c{7}c(O)c{5}c(O)c12  SMILES O=C1C(O)C(C2=CC={54}C(O)C=C2)OC3=C1{5}C(O)=C{7}C(O)={8}C3O  SMILES CC(O1)(C)C=CC2=C1C(C)={7}C(O)C(C=O)={5}C2O  SMILES O=C(C=C(C)O1)C2=C1C={7}C(O)C(C)={5}C2O  SMILES O=C(C=C(C)O1)C2=C1C(C)={7}C(O)C={5}C2O  SMILES O=C(C=C(C)O1)C2=C1{8}C={7}C(O)C={5}C2O  SMILES OC1=C{7}C(O)=CC(OC(C)C2)=C1C2=O  SMILES Cc1cc(=O)c2c(O){6}cc(O)cc2o1  SMILES CCCC1=CC(C2=C(O1)C={7}C(O)C={5}C2O)=O  SMILES Cc2{7}c(O)c(C)c1COC(=O)c1{5}c2O  SMILES O=C1C=COC2=C1{5}C(O)=C{7}C(O)=C2  SMILES CCCCCC=CCC=CCCCC{1}(O)=O  SMILES C/C(CC{15}C(C)O)=C(C)/C(=O)CCC(C)(CC{19}C(C)O)C1C(C)CC(=O)CC1(C)C  SMILES C/C1=C/CC(C(C)(O){7}CO)CC1=O  SMILES OC1=CC({57}C(O)=O)=C(C(O)=C1OC2=C(C=C(C(O)=C2O)O){107}C(O)=O)C3=C(C=C(C(O)=C3O)O){7}C(O)=O  SMILES S=C(NC1=CC(C(O)=O)=C(C(C2=C(O3)C=C(O)C=C2)=C4C3=CC(C=C4)=O)C=C1)NCCCCCCC{8}CO  SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1  SMILES NCCCC{1}CO  SMILES C[C@@H]2Cc1c(Cl){6}c(O)cc(O)c1C(=O)O2  SMILES C[C@@]12[C@@H]3[C@@H](C({11}C(O)=O)=CO{1}[C@H]3O){6}[C@H](O)[C@@H]1O2  SMILES O{3}C1=CC(CC)=C{1}C(O)=C1C  SMILES O=C1[C@@](C)(C2(C)C)C{5}[C@@H](O)[C@@H]2C1  SMILES CCCCCC(O)C/C=C/{1}C(=O)O  SMILES COc3c{5}c(O)c2c(=O)cc(c1ccccc1)oc2c3OC  SMILES O=C1C2=C(C(C3=C1C(C(O)=O)=CC(C(O)=O)=C3)=O){5}C(O)=CC=C2      SMILES O=C(N1C2=C3C=CC=C2){5}C(O)=CC4=C1C3=CC=N4  SMILES CC1=CC2=C(C(C3=C({1}C(O)={2}C(O)C={4}C3O)C2=O)=O){5}C(O)=C1  SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O  SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1      SMILES O=C1C2=C(C=C(C(C[C@](C)(C3)O)=C2C3=O)O)C(C4=C(O){9}C=CC=C41)=O  SMILES O=c1oc(C)cc2c(OC){6}c(O)c{8}c(O)c12  SMILES O=C1COC(C)={4}C1O  SMILES O{2}C1N{1}C=C([N+]([O-])=O)C=C1  SMILES O=CCCC{1}C(=O)O  SMILES O{1}CCCCCC1=CC=CC=C1  SMILES O{2}C1N{1}C=C(C(F)(F)F)C=C1  SMILES O=C1N{1}C=C(C(F)(F)F)C=C1  SMILES CCCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCC{1}C(=O)O  SMILES C[C@@H]1CN[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C){23}[C@H](O)C1  SMILES C[C@@H]1CN[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C){23}[C@@H](O)C1  SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC{3}[C@H](O)C[C@]25CC[C@]34OO5  SMILES COC(C1=CO{19}[C@@H](O)C(C=C)C1C[C@H]2C3=C(C4=CC=CC=C4N3)CC({24}C(O)=O)N2)=O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C{12}[C@@H](O)[C@]4([H])[C@@H]({20}[C@@](C)(O)CC{24}C(O)C(C)=C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1{4}[C@H](O){3}[C@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C  SMILES C=C1CCC6(OC1)OC5CC4C3CCC2{4}[C@H](O){3}[C@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  SMILES 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[H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC{5}[C@]6(O){4}[C@@H](O){3}[C@@H](O)C{1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C/C({3}[C@H](O)[C@@H](C)C(O1)=O)=C\C=C\[C@H](C)C/C(C)=C/[C@@H](C){13}[C@H](O)C{15}[C@@H](O)/C(C)=C/[C@@H](C)[C@H]1/C(C)=C/C  SMILES C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C){26}CO  SMILES C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@@]2(C)[C@]3(C)CC[C@@]4(C)C{21}[C@@H]5O  SMILES C=C(C)C(C/C=C(C)\C)C(C)C1={7}C(O)C=C(OC)C2=C1O[C@@H](CC2=O)C3=CC={54}C(O)C={52}C3O  SMILES CC1={3}C(O)C(C2=C(C)CC[C@@H]3[C@H](OC(C3=C)=O)[C@H]21)=O  SMILES Nc2nc1ncc([C@H](O)[C@H](O){11}CO)nc1c(=O)[nH]2  SMILES O=C1OC{3}[C@@H]([C@@H]1O)O  SMILES CC(C)C{2}[C@H](N)CO  SMILES O=C(O){8}[C@@H](O)Cc1cc{4}c(O)cc1  SMILES C{12}[C@H](O)[C@@H](O)c2cnc1[nH]c(N)nc(=O)c1n2  SMILES C[C@]1({19}CO)CCC[C@@]2(C)C1CC{8}[C@@](C)(O)[C@@H]2CC/C(C)=C/{15}CO      SMILES 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O{3}[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)C(C4=CC(OC4)=O)=CC{14}[C@@H]3O)=O)C1  SMILES OC1=CC({11}CO)=CC2=C1C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O
Me	mva*	alk	6321	3550	*OC3	methanol
Me			6321	3550	[CH3]O   o
LDmanHep	hep*	ald	5971	2256	?11221h1111112	L-glycero-D-manno-heptose
a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp			5798 74 49 32 18	2197 43 31 30 18	[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodoo [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodoo 2 variants possible; use an icon →   ?oo??oo 3 variants possible; use an icon →   ?oo??oo [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodoo
Kdo	oct*	ket	4415	2939	A?d1122h00211112	ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid)
a-Kdop ?-Kdo? ?-Kdop a-Kdo? b-Kdop b-Kdo? ?-Kdof b-Kdof a-Kdof			3120 652 271 250 95 13 9 4 1	1904 638 203 227 88 8 9 4 1	[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodoodoo 3 variants possible; use an icon →   a?do??oo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodoodoo 2 variants possible; use an icon →   a?do??oo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodoodoo 2 variants possible; use an icon →   a?do??oo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O)   aododooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aododooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aododooo
Xyl	pen	ald	4354	2535	?212h11112	xylose
b-D-Xylp a-D-Xylp b-?-Xylp ?-D-Xylp b-L-Xylp ?-D-Xyl? b-D-Xyl? ?-?-Xylp b-?-Xyl? ?-?-Xyl? a-?-Xylp b-D-Xylf ?-L-Xylp a-D-Xylf b-L-Xyl? a-L-Xylp D-Xyla			3168 656 146 127 73 52 42 32 18 12 9 6 4 3 3 2 1	2066 223 115 103 38 52 26 19 7 9 9 6 1 3 1 1 1	[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooood [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooood 2 variants possible; use an icon →   ooood [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooood [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooood 3 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ooood 4 variants possible; use an icon →   ?oo?? 6 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ooood [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodo [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1   ooood [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodo 2 variants possible; use an icon →   ?oo?? [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooood [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O   Aoooo
GlcA	hex	ald	3683	3227	?2122A111110	glucuronic acid
b-D-GlcpA a-D-GlcpA ?-D-GlcpA b-?-GlcpA b-D-Glc?A a-?-GlcpA ?-?-GlcpA ?-D-Glc?A ?-?-Glc?A b-?-Glc?A a-L-GlcpA			2840 701 72 24 13 10 8 5 5 3 2	2509 654 53 23 13 10 4 5 3 3 2	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooooda 2 variants possible; use an icon →   ooooda 2 variants possible; use an icon →   ?oo??a 2 variants possible; use an icon →   ooooda 2 variants possible; use an icon →   ooooda 3 variants possible; use an icon →   ?oo??a 4 variants possible; use an icon →   ?oo??a 4 variants possible; use an icon →   ?oo??a [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooooda
Ara	pen	ald	3518	1959	?122h11112	arabinose
a-L-Arap a-D-Araf a-L-Araf b-D-Araf ?-L-Araf ?-D-Araf ?-?-Araf b-L-Araf b-L-Arap ?-?-Arap b-D-Arap ?-?-Ara? a-L-Ara? a-D-Arap ?-L-Arap ?-L-Ara? a-?-Araf a-?-Arap b-?-Arap ?-D-Ara? b-?-Araf ?-D-Arap b-L-Ara? a-D-Ara? a-?-Ara? b-?-Ara?			1167 772 704 211 105 96 67 45 44 44 43 39 37 26 26 24 23 17 11 4 4 3 2 2 1 1	1077 144 432 83 55 45 32 32 40 19 37 23 24 21 16 23 12 17 11 4 3 3 1 2 1 1	[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooood [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1   ooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1   ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1   ooodo 2 variants possible; use an icon →   ooodo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodo [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooood 2 variants possible; use an icon →   ooood [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooood 4 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ?oo?? [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooood [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooood 3 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ooodo 2 variants possible; use an icon →   ooood 2 variants possible; use an icon →   ooood 3 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1   ooood 2 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ?oo?? 4 variants possible; use an icon →   ?oo?? 4 variants possible; use an icon →   ?oo??
GalN	hex	ald	3344	2525	?2112h_2*N111112	2-amino-2-deoxygalactose
a-D-GalpN b-D-GalpN ?-D-GalpN D-GalaN ?-D-Gal?N b-D-GalfN b-?-GalpN a-D-Gal?N ?-?-Gal?N a-?-GalpN b-D-Gal?N a-D-GalfN L-GalaN ?-?-GalpN b-?-Gal?N			1635 1489 68 57 29 20 15 7 6 6 5 3 2 1 1	1421 1282 60 57 29 20 15 7 5 3 5 3 2 1 1	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodo [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O   Anoooo 3 variants possible; use an icon →   ?no??o [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1   onodoo 2 variants possible; use an icon →   onoodo 2 variants possible; use an icon →   ?no??o 6 variants possible; use an icon →   ?no??o 2 variants possible; use an icon →   onoodo 2 variants possible; use an icon →   ?no??o [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1   onodoo [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O   Anoooo 2 variants possible; use an icon →   onoodo 4 variants possible; use an icon →   ?no??o
Fuc	hex	ald	2539	2004	?2112m111113	6-deoxygalactose (fucose)
a-L-Fucp b-D-Fucp a-D-Fucp a-?-Fucp b-L-Fucp ?-L-Fucp a-?-Fuc? a-D-Fucf ?-L-Fuc? a-L-Fuc? ?-?-Fucp ?-?-Fuc? b-D-Fucf ?-D-Fuc? ?-D-Fucp b-L-Fuc? b-?-Fucp a-D-Fuc? b-?-Fucf			1582 427 157 74 69 51 44 32 25 22 19 18 5 4 4 2 2 1 1	1174 418 131 59 56 42 40 26 25 18 19 16 5 4 4 2 2 1 1	[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodd 2 variants possible; use an icon →   oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodd 4 variants possible; use an icon →   ?oo??d [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodod 3 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   oooodd 4 variants possible; use an icon →   ?oo??d [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodod 2 variants possible; use an icon →   ?oo??d [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodd 2 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   oooodd 2 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   ooodod
3HOMyr	nsu	lip	2329	771	*1OCCC^XCCCCCCCCCCC/5O*3/3=O02122222222223	3-hydroxy-tetradecanoic acid
?-3HOMyr R-3HOMyr			1539 790	527 271	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddd
GalA	hex	ald	1997	1240	?2112A111110	galacturonic acid
a-D-GalpA b-D-GalpA a-?-GalpA ?-D-GalpA ?-?-GalpA a-D-Gal?A b-?-GalpA ?-?-Gal?A ?-D-Gal?A b-L-GalpA			1365 400 110 75 20 9 7 5 4 2	1008 355 28 36 16 5 5 4 4 1	[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooda 2 variants possible; use an icon →   ooooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooooda 2 variants possible; use an icon →   ooooda 2 variants possible; use an icon →   ?oo??a 2 variants possible; use an icon →   ooooda 4 variants possible; use an icon →   ?oo??a 3 variants possible; use an icon →   ?oo??a [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooda
EtN	nsu*		1988	1501	*1OCCN*222	2-aminoethanol (ethanolamine)
EtN			1988	1501	[CH2](N)[CH2](O)   on
Gro	tri	ol	1649	1294	h2h212	glycerol
?-Gro D-Gro L-Gro S-Gro R-Gro			1180 320 105 31 13	950 277 70 20 12	[CH2](O)[CH](O)[CH2](O)   ooo [CH2](O)[C@@H](O)[CH2](O)   ooo [CH2](O)[C@H](O)[CH2](O)   ooo [CH2](O)[C@@H](O)[CH2](O)   ooo [CH2](O)[C@@H](O)[CH2](O)   ooo
LIP	nsu*	lip	1227	663	A	superclass: lipid residue
LIP			1227	663	<ANY>
DDmanHep	hep*	ald	1074	704	?11222h1111112	D-glycero-D-manno-heptose
a-DDmanHepp b-DDmanHepp ?-DDmanHepp ?-DDmanHep?			1030 22 19 3	668 22 13 3	[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodoo 3 variants possible; use an icon →   ?oo??oo
Ala	nsu	pep	786	559	A2m_2*N013	alanine
L-Ala D-Ala ?-Ala			349 287 150	320 201 98	[CH3][C@H](N)[C](=O)O   and [CH3][C@@H](N)[C](=O)O   and [CH3][CH](N)[C](=O)O   and
Subst1	*		782	695	@Subst1	alias: another substituent
putrescine nicotinic acid acacic acid < untitled 0 > cis-p-coumaric acid hexahydroxydiphenic acid oleuropein aglycon core (3S,5S,6R)-3,5-dihydroxy-6-methyloctanoic acid sordaricin 2β,23-dihydroxy-acacic acid tyrosol (2R,3S)-3-phenylisoserine 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine cis-cinnamic acid 10-hydroxy-oleuropein aglycon core 3-(3,4-dihydroxyphenyl)-propionic acid 6-hydroxyhexanoic acid echinocystic acid hydroxypyridylhomothreonine presenegenin uracil vanillic acid 2-methylhexa-2Z,4E-dienoic acid 3-(4-hydroxyphenyl)-propionic acid 6E,10E,14Z-20-hydroxy-3S-geranyllinalool fusicoccin Q aglycon O-antigen 2-methylhexa-2Z,4Z-dienoic acid 2R,31-dihydroxy dotriacontanoic acid 3-hydroxyasparagine, BHN 3-phenylpropanoic acid 5-(hydroxymethyl)benzene-1,3-diol 6R-linalool acacic acid 21,28-lactone fusicoccin A aglycon pregn-6-ene-3,5,8,12,14,17,20-heptol (Z)-2-hexenoic acid 2,6-dimethyl-6-hydroxy-octa-2E,7-dienoic acid 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid 3,3-dimethylacrylic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid crotonic acid foliamenthic acid oleoside aglycon p-hydroxyphenylacetic acid sordaricin B syringic acid threo-syringoylglycerol (+)-simulanol (1S,2S,3R,4S)-3-(hydroxymethyl)-2-((R)-1-hydroxypropan-2-yl)-4-methylcyclopentan-1-ol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-1-(4-hydroxyphenyl)ethane-1,2-diol (Z)-3-methylpent-2-enedioic acid 2,4-dihydroxyhexanedioic acid 2,4-dinitrophenol 2-methylhexa-2E,4E-dienoic acid 3,4,5-trihydroxysalicylic acid 3-methylcrotonic acid 4-formyl-4-imidazolin-2-one 4-hydroxy-2-Methylenebutanoic acid 6,7-dihydrofoliamenthic acid 6S-menthiafolic acid dicrotalic acid inosine machaerinic acid O-polysaccharide oleanolic acid peptidoglycan quillaic acid trimethylsilanol (-)-quinic acid (1S,2R,3S,4S)-3-(hydroxymethyl)-4-((R)-1-hydroxypropan-2-yl)-2-methylcyclopentan-1-ol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (2S,3R,4R)-4-hydroxysphinganine-C18 (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (S)-1-(4-hydroxyphenyl)ethane-1,2-diol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid 1,6-diaminohexane 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 2-((S)-oxiran-2-yl)propane-1,2-diol 2-ethylacrylic acid 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid 2-methyl-2-hydroxybutanoic acid 2-methylaminobenzoic acid 2-methylbutanoic acid 2-methylhexa-2E,4Z-dienoic acid 2α,3α,19α,23-tetrahydroxyurs-12-ene-24,28-dioic acid 3,4-dihydroxy-cis-cinnamic acid 3,4-dihydroxybenzoic acid, protocatehuic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 4-hydroxyphenylacetic acid 5-hydroxymethyluracil 5-methoxy-trans-dihydrodehydrodiconiferyl alcohol 5-methyluracil 5-pentylbenzene-1,3-diol 6-((biotynoyl)amino)hexanoic acid (amide) 6-amino-hexanol 6Z-foliamenthic acid alaninol cyclopentane derivative cytosine DDMP dithiohexanol entagenic acid euphorbin A aglycon 1 furan-2-carboxylic acid gonocaryoside E core aglycon hexa-2Z,4E-dienoic acid icariside B1 aglycone ISIR-050 aglycon isorhamnetin latifolicinin C acid loganic acid aglycon medicagenic acid O7 antigen pinoresinol salicortin scyllo-quercitol secologanin aglycon diacetal < untitled 1 > < untitled 2 > tetraphyllin B aglycon tyramine zanhic acid β-sitosterol ((4S,4'S,5R)-2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolan)]-5-yl)methanol (+)-pinoresinol (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol (1R,2S,5S)-2-((S)-1-carboxy-2-hydroxyethyl)-5-methylcyclopentane-1-carboxylic acid (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetraol (23R,25R)-spirost-5-ene-1,3,23-triol (2E)-3,4-dimethyl-2-pentenoic acid (2E,4E)-7-hydroxydeca-2,4-dienoic acid (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (2R,3R)-2-methylbutane-1,2,3-triol (2R,3S)-sphinganine-C23 (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,4S,6R)-6-methyldihydro-2H-pyran-2,3,3,4(4H)-tetraol (2R,6S)-2-hydroxy-6-methyl-2H-pyran-5-one (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (2S)-4-amino-2-hydroxybutanoic acid (2S)-sphinganine-C23 (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (2S,3R,7E)-7-methyl-7-sphingenine-C11 (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (E)-hex-2-enoic acid (Z)-hex-2-enoic acid 1,2-diaminocyclobutene-3,4-dione 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-phthioceranol 13-cis-crocetin 16-O-demethyl 3-epifusicoccin J aglycon 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-butanediol 2,3-dihydroxy-3-methylbutanoic acid 2,3-dihydroxy-undec-4-enoic acid 2,4-decadienoic acid 2,5,7-trihydroxy-2-methylchroman-4-one 2,5-dihydroxyterephthalic acid 2,6-dihydroxybenzoic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-amino-6-methyldec-6-en-1-ol 2-aminoheptanedioic acid, 2-aminopimelic acid 2-deoxy-streptamine 2-hydroxy-2-ethylmalonic acid 2-hydroxyheptadec-3E-enoic acid 2-hydroxyhexadec-3-enamidic acid 2-methylbut-3-en-2-ol 23,24-dihydroxyneoruscogenin 2R-hydroxy-pentadec-3E-enoic acid 2R-hydroxynonadecanoic acid 3,3',5-trihydroxy-2-biphenylcarboxylic acid 3,4,5-trihydroxytoluene 3,4-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3-(carboxymethoxy)-2,3-dihydroxypropanoic acid 3-amino-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one 3-aminobutyric acid 3-aminopropanoic acid 3-formyl-rifamycin SV 3-hydroxy-6-oxo-1,4-dioxane-2-carboxylic acid 3-hydroxyheneicosanoic acid 3-methylbut-2-en-1-ol 3-[(2-aminoethyl)sulfanyl]propan-1-ol 3-α-hydroxyfusicoccin J aglycon 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol 4,14-dihydroxyhypocretenoic acid 4,6-dimethyl-2-hydroxypyrimidine 4-(2,4,22-trihydroxy-21-methyl)tetracosylphenol 4-(2-hydroxypropyl)-2,6-dimethoxyphenol 4-bromobenzoic acid 4-decenoic acid 4-methyl-5-hydroxyvaleric acid 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5-(hydroxymethyl)benzene-1,2,3-triol 5-aminopentanol 5-hydroxypentanoic acid 5-hydroxypyrogallol 6-hydroxyluteolin 6R,9R-dihydroxy-3-keto-ionol-4-ene 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid 8-epikingisidic acid aglycon 8-hydroxy-2-deoxyguanosine A aculose amycolamicin aglycon 1 Ara, Rha, Gal, Glc, Ara-Ara, Ara-Ara-Ara, Ara-Hex, Hex-Hex, Hex-Hex-Hex ascosteroside C aglycon B barrigenol R1 bis(3,4-dihydroxyphenyl)methandiol C31-HPA C31PA C34-HPA carnemycin H aglycon coniferol deacetylfusicoccin A aglycon deoxyloganic acid aglycon dithioethanol eriodictyol erythro-guaiacylglycerol eustomoside aglycon FC-THF aglycon fusicoccin aglycon fusicoccin H aglycon fusicoccin R aglycon gabosine E galactan (ID 31427) galactan or arabinogalactan gaudichaudioside A aglycone gaudichaudioside D aglycone glutaminol guaiacylglycerol hastatoside aglycon hexa-2E,4Z-dienoic acid hydroxytyrosol ID116250/ID116251/ID116252 indole-3-carboxylic acid ISIR-005 aglycon iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) lisianthioside aglycon maltol menthiafolic acid methyl 2-acetoxy-3-hydroxy-3-(2-methoxy-2-oxoethoxy)propanoate methyl 2S-hydroxy-2-methylmalonate mussaendoside A aglycon mussaenosidic acid aglycon N-cyclohexylglycine O-antigen (ID11207) O-linked carbamic acid olean-12-en-28-al-3β,22β,24-triol oleuropein aglycon core =SMILES O{1}[C@@H]1/C([C@@H](C{7}C(O)=O)C(C(OC)=O)=CO1)=C/C oleuropein aglycon core isomer phosphamide prenol propane-1,2-diol salicyl alcohol sebacic acid shanzhiside aglycon SILES O{1}C{2}CO < untitled 3 > < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > spermidine stillingic acid streptamine TBDPS tetraphyllin A aglycon threo-guaiacylglycerol trans-crotonic acid α-L-aculose β-D-1-deoxy-amicetose β-hydroxyhastatoside aglycon				28 24 23 20 17 15 15 12 12 11 11 10 10 9 9 7 7 7 7 7 7 7 7 6 6 6 6 6 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES N{1}CCCCN  SMILES O={1}C(O)C1=CN=CC=C1  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5  SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O  SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1  SMILES O{3}C1={4}C(O){5}C(O)=C(C2={55}C(O){54}C(O)={53}C(O)C=C2{57}C(O)=O)C({7}C(O)=O)=C1  SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O  SMILES CC[C@@H](C){5}[C@@H](O)C{3}[C@H](O)C{1}C(O)=O  SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4  SMILES C[C@]12C{2}[C@H](O){3}[C@H](O)[C@]({23}CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5  SMILES O{8}CCC1=CC={4}C(O)C=C1  SMILES N{7}[C@@H](c1ccccc1)[C@@H](O){9}C(=O)O  SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES {2}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO  SMILES O={9}C(O)/C=C\C1=CC=CC=C1  SMILES COC(=O)/C1=C/O{1}[C@@H](O)/C(=C/{10}CO)C1C{7}C(=O)O  SMILES O={9}C(O)CCC1=CC={4}C(O){3}C(O)=C1  SMILES O={2}C(O)CCCC{1}CO    SMILES {6}C(O)CCCC{1}C(=O)O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1    SMILES    SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1  SMILES COC1=CC({7}C(O)=O)=CC={4}C1O  SMILES C/C=C/C=C(/C)\{1}C(=O)O  SMILES O={9}C(O)CCC1=CC={4}C(O)C=C1  SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C({20}CO)/C  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3    SMILES C/C=C\C=C(/C)\{1}C(=O)O    SMILES C\C=C/C=C(/C)\{1}C(=O)O  SMILES C{31}C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O  SMILES NC(=O)C(O){2}[C@H](N){1}C(=O)O  SMILES O={1}C(CCC1=CC=CC=C1)O  SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1  SMILES C/C(C)=C\CC{6}[C@@](C)(O)C=C  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@](COC(C)=O)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H]  SMILES C{20}C(O){17}[C@]3(O)CC{14}[C@]4(O){8}[C@]2(O)/C=C\{5}[C@@]1(O)C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C  SMILES CCC/C=C\{1}C(=O)O  SMILES C=C{6}C(O)(C)CC/C=C(C)/{1}C(O)=O  SMILES CCCCC{21}[C@H](O)CCC{17}[C@@H](O){16}[C@@H](O)CCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES O={1}C(O)/C=C(C)/C  SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES C/C=C/{1}C(O)=O    SMILES C/C=C/{1}C(=O)O  SMILES O={1}C(O)/C(C)=C/CC/C(C)=C/{8}CO  SMILES C/C=C\1{1}[C@H](O)O/C=C({11}C(=O)O)\[C@H]1C{7}C(=O)O  SMILES O={1}C(O)CC1=CC={54}C(O)C=C1  SMILES CC(C)/C3=C/[C@@H]2C[C@]4({15}C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2({17}CO)[C@]34{13}C(=O)O  SMILES O{4}C(C(OC)=CC({7}C(O)=O)=C1)=C1OC  SMILES O{7}[C@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES COc3cc([C@H]2Oc1c(OC)cc(/C=C/{11}CO)cc1[C@@H]2{8}CO)cc(OC){54}c3O  SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO){4}[C@@H](O)C1  SMILES O{1}C(/C({9}CO)=C/CC{6}C(C)(O)C=C)=O  SMILES O{8}C{7}[C@H](O)c1cc{4}c(O)cc1  SMILES C/C(=C/{1}C(=O)O)/CC(=O)O    SMILES C/C(=C/{1}C(=O)O)/C{5}C(=O)O  SMILES O=C(O)C{4}C(O)C{2}C(O){1}C(=O)O  SMILES C1=C{1}C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O    SMILES O=N(=O)c1cc{1}c(O)c(N(=O)=O)c1  SMILES C/C=C/C=C(C)/{1}C(=O)O    SMILES C\C=C/C=C(/C)/{1}C(=O)O  SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1  SMILES O={1}C(O)/C=C(C)/C  SMILES O=Cc1c{1}[nH]c(=O)[nH]1  SMILES C=C(C{4}CO){1}C(=O)O  SMILES O={1}C(O)/C(C)=C/CCC(C)C{8}CO  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES O={1}C(O)C{3}C(O)(C)C{5}C(O)=O  SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO){1}[C@@H](O)[C@H]3O    SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H]{3}(CO){1}[C@@H](O)[C@H]3O  SMILES O{3}[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC({21}[C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C){28}C(O)=O)(C)C)[H])[H])C    SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C    SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12  SMILES C[Si](C)(C){1}O    SMILES C{1}[Si](C)(C)O  SMILES O={7}C(O)[C@]1(O)C[C@@H](O)[C@@H](O){3}[C@H](O)C1  SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO)C{5}[C@@H]1O  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES C/C(CCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCCCCCCCCCC{4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO  SMILES O{1}CC(/C(C)=C/CC/C(C)=C/{8}CO)=O  SMILES O{8}C{7}[C@@H](O)c1cc{4}c(O)cc1  SMILES C=C({1}C(=O)O){3}[C@H](O){4}CO  SMILES C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C){1}C(=O)O  SMILES {1}NCCCCCC{6}N  SMILES O=C1CCC=C{1}C1(O){7}C(O)=O  SMILES O={11}C(O)/C1=C/O{1}C(O)C2/C({10}CO)=C\CC12  SMILES C{2}C(O)([C@H]1OC1){1}CO  SMILES CCC(=C){1}C(=O)O  SMILES C=C{6}C(O)(C)CC/C=C({2}CO)/{1}C(O)=O  SMILES CC{2}C(O)(C){1}C(O)=O  SMILES O={7}C(O)C1=CC=CC=C1NC  SMILES CCC(C){1}C(=O)O  SMILES C/C=C\C=C(/C)\{1}C(=O)O    SMILES C/C=C/C=C(\C)\{1}C(=O)O  SMILES C[C@@H]5CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C{2}[C@@H](O){3}[C@@H](O)[C@@]({24}C(=O)O)({23}C(=O)O)C1CC[C@]23C)[C@@H]4{19}[C@]5(C)O  SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1  SMILES O={7}C(O)C1=CC(O)=C(O)C=C1  SMILES CCCCCCCCCCC{7}C(O)C(O)C(O)C{3}C(N)C{1}C(=O)O  SMILES C[C@]1({30}C(=O)O)CC[C@@]2({28}CO)C(=C3C=CC4[C@@]5(C)CC{3}[C@H](O)[C@@](C)({23}CO)C5CC[C@@]4(C)[C@]3(C)C{16}[C@H]2O)C1  SMILES C1=C{4}C(=CC=C1C{8}C(=O)O)O  SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1  SMILES COc3cc([C@H]2Oc1c(OC)cc(CC{11}CO)cc1[C@@H]2{8}CO)cc(OC){54}c3O  SMILES Cc1c{1}[nH]c(=O)[nH]c1=O  SMILES O{1}C1=CC(CCCCC)=C{3}C(O)=C1    SMILES O{1}CCCCCC{6}N  SMILES O={1}C(O)/C(C)=C/CC/C(C)=C\{8}CO  SMILES N{2}C(C){1}CO    SMILES N{4}c1cc{1}[nH]c(=O)n1  SMILES CC1={5}C(O)C(C{2}C(O)O1)=O  SMILES O{1}CCCCCCSSCCCCC{2}CO  SMILES O{28}C([C@]12CCC(C)(C[C@H]1C3=CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC{3}[C@@H](C5(C)C)O)C)([C@@]3({21}[C@H]({22}[C@H]2O)O)C)C)C)=O  SMILES O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3{7}C(O)=O)O){57}C(O)=O  SMILES O={1}C(O)c1ccco1    SMILES O={6}C(O)C1=CC=CO1  SMILES C{9}[C@@H](O)C1{1}[C@H](O)O/C=C({11}C(=O)O)\C1C{7}C(=O)O    SMILES C{9}[C@H](O)C1{1}[C@H](O)O/C=C({11}C(=O)O)\C1C{7}C(=O)O  SMILES C/C=C/C=C\{1}C(=O)O  SMILES CC(=O)C=C=C1C(C)(C)C{4}[C@H](O)C{2}[C@@]1(C)O  SMILES COC{3}[C@]/1(O)CCC3C1=C/[C@]2(C)CC/C(C(C)C)=C2/{9}[C@H](O){8}[C@@H](O)[C@H]3C  SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O  SMILES c1cc(ccc1CC({9}C(=O)O)O)O  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@@H]2C)O  SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]({23}C(O)=O)(C){3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1    SMILES O{54}C1=C(OC)C=C(C2C3COC(C4=CC(OC)={104}C(O)C=C4)C3CO2)C=C1    SMILES C1{1}[C@H]({2}[C@@H]({3}C({4}[C@@H]({5}[C@H]1O)O)O)O)O  SMILES O=C(C1=CO{1}[C@@H](O)[C@H](C=C)[C@@H]1C{7}C(O){57}O)OC  SMILES CC(C(N)C{1}(N)=O)C(O)C1=CN=CC=C1  SMILES CC(C(N)C{1}(N)=O)C(O)C1=NC=C(O)C=C1  SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1  SMILES N{1}CCc1cc{6}c(O)cc1  SMILES CC5(C)CC[C@]4({28}C(=O)O){16}[C@H](O)C[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C{2}[C@H](O){3}[C@H](O)[C@@](C)({23}C(=O)O)[C@@H]1CC[C@]23C)C4C5  SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H]  SMILES CC2(C)OC[C@@H]([C@H]1OC(C)(C)O[C@@H]1{1}CO)O2  SMILES O{54}C1=C(OC)C=C([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)C=C1  SMILES O{4}C1=C(OC)C=C({7}[C@@H](O){8}[C@@H](O)C)C=C1OC  SMILES O{9}C[C@@H]({10}C(O)=O)[C@H]1CC[C@H](C)[C@H]1{7}C(O)=O  SMILES O{1}[C@H]1C=C(CO){4}[C@H](O)[C@@H](O)[C@H]1O  SMILES C[C@H]6CCC5(OC4CC3C2C/C=C\1C{3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C){23}[C@@H](O)C6  SMILES C/C(=C\{1}C(=O)O)C(C)C  SMILES CCC{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES CCC(C)/C=C/CCCC(C){7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES CCC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES O{1}CC(/C(C)=C/CC/C(C)=C/C=O)=O  SMILES C{3}[C@H]({2}[C@@](O)(C){1}CO)O  SMILES O{1}C{2}[C@@H](N){3}[C@H](O)CCCCCCCCCCCCCCCCCCCC  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O  SMILES O{1}[C@@H]1O[C@H](C)C{3}[C@H](O){2}C1(O)O  SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O  SMILES C/C=C\1{1}[C@H](O)O/C=C({8}C(=O)O)\C1C{7}C(=O)O  SMILES O={1}C(O)[C@@H](O)CCN  SMILES O{1}C{2}[C@H](N){3}C(O)CCCCCCCCCCCCCCCCCCCC  SMILES CCCCCCCCC/C(C)=C/C/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES C/C(CCCCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCC/C=C(C)/CCC{3}[C@H]({2}[C@H]({1}CO)N)O  SMILES O={6}C([C@H]([C@](C)(O)[C@H]1OC)N(C)C1=O)N  SMILES CCCCCCCCC{9}C(C)(O){8}C(O)CC{5}[C@H](O){4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO  SMILES O{3}C({2}[C@H]({1}CO)N)/C=C/CC/C=C/CCCCCCC/C=C(C)/C=C/CCCCCCCCCCCC  SMILES CCCCCCCCC/C(C)=C/CC/C=C/{3}C(O){2}[C@@H](N){1}CO  SMILES C/C(=C/C(=O)/C=C/C(C)O){1}C(=O)O  SMILES O{1}CC(/C(C)=C/CC/C(C)=C\C=O)=O  SMILES C/C(=C\C(=O)N(O)CCCC({1}C(=O)O)N(C)(C)=O)C{11}CO  SMILES C/C(=C\C(=O)N(O)CCCC({1}C(=O)O)N(C)C)C{11}CO  SMILES CCC/C=C/{1}C(=O)O  SMILES CCC/C=C\{1}C(=O)O  SMILES O=C1{1}C(N)={2}C(N)C1=O  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)C{6}[C@H](O)C12    SMILES C/C(=C\C=C\C=C(C)/C=C/C=C(C)/{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3  SMILES C{25}C(C)(O)CCC(=O){20}[C@](C)(O)C3{16}C(O)C[C@@]4(C)C2C/C=C/1C(C{2}C(O){3}C(O)C1(C)C)[C@@]2(C)CC[C@]34C  SMILES O{4}C1=CC(C(OC2={53}C(O){54}C(O)=C3)=O)=C(C2=C3C(O4)=O)C4={3}C1O  SMILES C{2}C(O)C(O)C  SMILES O{1}C({2}C({3}C(C)(C)O)O)=O  SMILES CCCCCC/C=C/C(O)C(O){1}C(=O)O  SMILES CCCCC/C=C/C=C/{1}C(=O)O  SMILES O=C(C{2}C(O)(C)O1)C2=C1C={7}C(O)C={5}C2O  SMILES O=C(O)c1cc(O)c({7}C(=O)O)cc1O  SMILES C1=C{6}C(=C({2}C(=C1)O){7}C(=O)O)O  SMILES O={9}C(C(C={7}C({8}C(O)=C1O2)O)=C1C(C({11}C(O)=O){12}C(O)=O){3}[C@H](O)C2=O)O  SMILES CCC/C=C(C)/CCC{2}[C@@H](N){1}CO  SMILES O{7}C(CCCC[C@H](N){1}C(O)=O)=O  SMILES N[C@H]1{4}[C@H](O)[C@@H](O){6}[C@H](O)[C@@H](N)C1  SMILES O={1}C(O){2}C(CC)(O){3}C(O)=O  SMILES CCCCCCCCCCCCC/C=C/{2}C(O){1}C(=O)O  SMILES CCCCCCCCCCCC/C=C/[C@@H](O){1}C(=O)O  SMILES C{2}C(C=C)(C)O  SMILES C=C6CO[C@@]5(O[C@H]4C[C@H]3[C@@H]2C/C=C\1C{3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)[C@H]2CCC3(C)C4[C@@H]5C){23}C(O){24}C6O  SMILES CCCCCCCCCCC/C=C/[C@@H](O)C{1}(O)=O  SMILES CCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O  SMILES O={2}C(O)c1{3}c(O)c{5}c(O)cc1-c1ccc{53}c(O)c1  SMILES {7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES O={7}C(O)c1cc{1}c(O){2}c(O)c1  SMILES N{6}C{5}C(O)C{3}C(O)C{1}C(=O)O  SMILES O=C(O)CO{3}C(O)C(O)C(=O)O  SMILES N/C1=C(O)/C(=O){6}C(O)C(CO)C1  SMILES CC(N)C{1}C(O)=O  SMILES O{1}C(=O)C{3}CN  SMILES C[C@@]([C@@](O)([H])[C@@]({23}[C@](O)([H])[C@@]([C@@](OC(C)=O)([H])[C@]([C@](OC)([H])/C=C/O[C@@]1(C(C2=C(O1)C(C)=C(O)C3=C(O)C4=C(C=O)C(O)=C32)=O)C)([H])C)([H])C)([H])C)([H])/C=C/C=C(\C(O)=N\4)C  SMILES O={53}C(C({51}C(O)OC1)OC1=O)O  SMILES CCCCCCCCCCCCCCCCCCC(O)C{1}C(O)=O  SMILES O{1}C/C=C(C)/C  SMILES N{6}CCSCC{1}CO  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3  SMILES CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2{28}C(O)=O)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C  SMILES CC(CCC(O)C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1  SMILES CC1=CC(=O)C2=C({14}CO)CC[C@@H](C{11}C(=O)O)C{4}[C@]12O  SMILES Cc1cc(C)n{2}c(O)n1  SMILES CC{28}C(O)C(C)CCCCCCCCCCCCCCCC{10}C(O)C{8}C(O)Cc1cc{1}c(O)cc1  SMILES O{4}C1=C(OC)C=C(C{8}C(O)C)C=C1OC  SMILES O={7}C(O)c1ccc(Br)cc1  SMILES CCCCC/C=C/CC{1}C(=O)O  SMILES CC({5}CO)CC{1}C(=O)O  SMILES O=C(C=C(C)O1)C2=C1{8}C={7}C(O)C={5}C2O  SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES {5}NCCCCC{1}O  SMILES O=C(O)CCC{5}CO  SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1  SMILES O=C(C1={5}C(O){6}C(O)={7}C(O){8}C=C1O2)C=C2C3=C{53}C(O)={54}C(O)C=C3  SMILES CC1=CC(CC(C)(C){6}[C@]1(O)/C=C/{9}[C@H](O)C)=O  SMILES C/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES C[C@@H]1[C@@H]2[C@@H](C({11}C(O)=O)=CO{1}[C@H]2O)CC(O1)=O  SMILES Nc3nc1c(n{8}c(O)n1[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]3    SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O  SMILES Cc1[nH]c({6}C(=O)O)c(Cl)c1Cl    SMILES C=C(CC[C@@H](C)[C@H]1C{15}[C@@H](O)[C@@]2({30}C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC{3}[C@H](O)C(=C)[C@@H]3CC4)C(C)C    SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES O{53}C1={54}C(O)C=CC({1}C(O)(O)C2=C{103}C(O)={104}C(O)C=C2)=C1  SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O  SMILES CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O  SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O  SMILES O{4}C1={3}C{2}C(O)=C({7}C(O)=O)C(CC/C=C/C=C/CCC)=C1  SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O  SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({15}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H]  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O  SMILES O{1}CCSSC{2}CO  SMILES O=C1C[C@H](OC2=C1{5}C(O)=C{7}C(O)=C2)C3=C{53}C(O)={54}C(O)C=C3  SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES O=C1C2=CO{6}[C@@H](O)[C@H]({9}[C@H](O){10}CO){4}[C@]2(O)CCO1  SMILES COC[C@@H]3CCC\4C{8}[C@H](O){9}[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34  SMILES O{16}C[C@@H]1CCC2/C1=C\[C@@]3(C)C({9}[C@H](O){8}[C@@H](O)[C@H]2C)=C([C@@H](C){15}CO)C{12}[C@H]3O  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C)CC3  SMILES C[C@@H]({17}CO)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3  SMILES O=C1C({7}CO)=C{4}[C@@H](O){3}[C@@H](O){2}[C@@H]1O      SMILES C/C(=C\{15}CO)CC/C1=C(C=O)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C  SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C  SMILES NC(=O)CC{4}C(N){5}CO  SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O  SMILES C/C=C\C=C\{1}C(=O)O  SMILES O{8}CCC1=C{3}C(O)={4}C(O)C=C1    SMILES O={8}C(O)C1=CNC2=CC=CC=C21  SMILES COC[C@@H]2CCC\3C{8}[C@H](O){9}[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23  SMILES CC(C)CCCCC[C@@H](O)C{1}C(O)=O  SMILES C=C[C@@H]1[C@@H]2CCOC(C3=CO{1}[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO{51}[C@H]1O)=O)=O  SMILES O=C1C=COC(C)={3}C1O  SMILES C=CC(C)(O)CC/C=C(\C){1}C(=O)O  SMILES O=C(OC)C(OC(C)=O){3}C(O)OCC(OC)=O  SMILES O=C(OC){2}[C@@](C)(O){1}C(O)=O  SMILES C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)({3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C  SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O  SMILES O={2}C(O)C{1}NC1CCCCC1    SMILES C({1}O)(N)=O  SMILES C[C@]5(C)C{22}C(O)C4(C=O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]23C)C4C5    SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O  SMILES O=P{1}(O)(O)N  SMILES C/C(C)=C/{1}CO  SMILES C{2}C(O){1}CO  SMILES O{2}C1=CC=CC=C1{7}CO  SMILES O={1}C(O)CCCCCCCC{10}C(=O)O  SMILES C{8}[C@]2(O)C{6}[C@@H](O)C1/C{11}(C(=O)O)=C\O{1}[C@@H](O)C12    SMILES C/C(=C\{1}CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C  SMILES CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O  SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O){1}O  SMILES CCCCCCCCCCC{1}CO  SMILES OC{1}C(O)OC(CO)CO  SMILES {11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O  SMILES N{1}CCCNCCCCN  SMILES CCCCC/C=C\C=C\{1}C(=O)O  SMILES N[C@H]1{4}[C@H](O){5}[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O  SMILES CC(C)({1}[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C  SMILES N#C{1}[C@@]1(O)/C=C\CC1  SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O  SMILES C/C=C/{1}C(O)=O  SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O  SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(O){5}[C@]12O
Dig	hex	ald	775	354	?d222m121113	2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose
b-D-Digp b-?-Digp a-L-Digp a-?-Digp b-L-Digp D-Diga ?-D-Dig?			598 78 46 31 15 5 2	298 38 32 16 14 3 2	[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd 2 variants possible; use an icon →   odoodd [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1   odoodd 2 variants possible; use an icon →   odoodd [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1   odoodd [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O   Adoood 3 variants possible; use an icon →   ?do??d
Neu	non*	ket	689	519	A?d21122h_5*N002111112	neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic)
a-Neup ?-Neup a-Neu? b-Neup ?-Neu? b-Neu?			655 13 9 7 4 1	490 12 6 7 4 1	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   a?don?ooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondooo 2 variants possible; use an icon →   a?don?ooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   a?don?ooo
FucN	hex	ald	689	563	?2112m_2*N111113	2-amino-2,6-dideoxygalactose
a-L-FucpN a-D-FucpN b-D-FucpN b-L-FucpN ?-L-FucpN ?-D-Fuc?N a-D-Fuc?N b-L-FucfN ?-D-FucpN ?-L-Fuc?N a-L-FucfN b-D-FucfN a-?-FucpN b-D-Fuc?N ?-?-FucpN			426 131 92 10 6 5 4 4 4 2 1 1 1 1 1	360 127 92 8 6 5 4 4 4 2 1 1 1 1 1	[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onoodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onoodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1   onoodd 3 variants possible; use an icon →   ?no??d 2 variants possible; use an icon →   ?no??d [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1   onodod [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodd 3 variants possible; use an icon →   ?no??d [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1   onodod [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1   onodod 2 variants possible; use an icon →   onoodd 2 variants possible; use an icon →   ?no??d 2 variants possible; use an icon →   onoodd
Lau	mva*	lip	607	485	*OCCCCCCCCCCCC/3=O022222222223	lauric acid (dodecanoic acid)
Lau			607	485	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddd
3HOLau	nsu	lip	600	261	*1OCCC^XCCCCCCCCC/5O*3/3=O021222222223	3-hydroxy-dodecanoic acid
?-3HOLau R-3HOLau			360 240	165 99	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddd
Fru	hex	ket	595	384	h?122h201112	fructose (arabino-hex-2-ulose)
b-D-Fruf a-D-Fruf b-D-Frup ?-D-Fru? ?-D-Fruf b-?-Fruf ?-D-Frup			545 25 9 9 5 1 1	351 24 9 9 5 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)   oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O)   oooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)   oooood 3 variants possible; use an icon →   o?oo?? [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O)   oooodo 2 variants possible; use an icon →   oooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O)   oooood
Pyr	nsu		594	529	*OC^XO*/3CO/6=O/3C003	pyruvic acetal (2-oxopropanoic acid acetal)
?-Pyr S-Pyr R-Pyr			267 169 158	233 162 145	[CH3][C](O)(O)[C](=O)O   aAd [CH3][C](O)(O)[C](=O)O   aAd [CH3][C](O)(O)[C](=O)O   aAd
Myr	mva*	lip	568	463	*OCCCCCCCCCCCCCC/3=O02222222222223	myristic acid (tetradecanoic acid)
Myr			568	463	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddd
S	nsu*		567	316	*OSO*/3=O/3=O	sulfuric acid
S			567	316	[1S](O)(O)(=O)=O   a
Pam	mva*	lip	549	459	*OCCCCCCCCCCCCCCCC/3=O0222222222222223	palmitic acid (hexadecanoic acid)
Pam			549	459	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddd
Ara4N	pen	ald	537	411	?122h_4*N11112	4-amino-4-deoxyarabinose
b-L-Arap4N ?-L-Arap4N ?-?-Arap4N a-L-Arap4N b-L-Ara?4N b-D-Ara?4N ?-L-Ara?4N ?-?-Ara?4N a-L-Ara?4N			453 40 21 13 4 3 1 1 1	351 28 15 10 3 3 1 1 1	[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ooond [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1   ooond 2 variants possible; use an icon →   ooond [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ooond [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ?oon? [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1   ?oon? [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1   ?oon? 2 variants possible; use an icon →   ?oon? [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ?oon?
QuiN	hex	ald	499	439	?2122m_2*N111113	2-amino-2,6-dideoxyglucose
b-D-QuipN a-L-QuipN a-D-QuipN b-L-QuipN ?-D-QuipN ?-D-Qui?N ?-?-QuipN b-?-QuipN			247 119 105 9 9 6 2 2	243 84 97 9 7 6 2 2	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodd 3 variants possible; use an icon →   ?no??d 2 variants possible; use an icon →   onoodd 2 variants possible; use an icon →   onoodd
myoIno	nsu*	ino	496	493	111212111111	myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
myoIno			496	493	[C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooooo
3HOBut	nsu	lip	471	407	*1OCCC^XC/5O*3/3=O0213	3-hydroxybutanoic acid
?-3HOBut R-3HOBut S-3HOBut			202 157 112	153 153 102	[CH3][CH](O)[CH2][C](=O)O   adod [CH3][C@@H](O)[CH2][C](=O)O   adod [CH3][C@H](O)[CH2][C](=O)O   adod
GalNA	hex	ald	460	342	?2112A_2*N111110	2-amino-2-deoxygalacturonic acid
a-D-GalpNA a-L-GalpNA b-D-GalpNA a-?-GalpNA b-L-GalpNA ?-D-GalpNA ?-?-GalpNA			372 69 11 2 2 2 2	260 68 11 2 2 2 2	[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onooda 2 variants possible; use an icon →   onooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onooda 2 variants possible; use an icon →   onooda
Rib-ol	pen	ol	433	366	h222h21112	ribitol
D-Rib-ol ?-Rib-ol			284 149	242 127	[CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O)   ooooo 2 variants possible; use an icon →   ooooo
6dTal	hex	ald	428	331	?1112m111113	6-deoxytalose
a-L-6dTalp a-D-6dTalp b-L-6dTalp ?-L-6dTal? a-?-6dTalp a-L-6dTal? b-D-6dTalp ?-L-6dTalp b-?-6dTalp ?-?-6dTalp a-?-6dTal?			318 50 14 13 10 7 6 4 3 2 1	246 37 12 13 7 7 5 4 1 2 1	[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd 3 variants possible; use an icon →   ?oo??d 2 variants possible; use an icon →   oooodd 2 variants possible; use an icon →   ?oo??d [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd 2 variants possible; use an icon →   oooodd 2 variants possible; use an icon →   oooodd 4 variants possible; use an icon →   ?oo??d
Oleanolic	nsu*		419	419	@oleanolic~221012201021002201202233333033	oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid)
Oleanolic			419	419	[CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21   ddoddddddddDDddddddddddddddadd
Rib	pen	ald	415	351	?222h11112	ribose
b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribf			289 64 44 5 5 4 2 1 1	234 61 42 5 5 4 1 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1   ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1   ooodo [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   ooood 3 variants possible; use an icon →   ?oo?? 2 variants possible; use an icon →   ooodo 2 variants possible; use an icon →   ooodo 2 variants possible; use an icon →   ooood 2 variants possible; use an icon →   ooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1   ooodo
ManN	hex	ald	388	303	?1122h_2*N111112	2-amino-2-deoxymannose
b-D-ManpN a-D-ManpN b-?-ManpN ?-D-ManpN ?-?-ManpN			264 82 28 13 1	209 74 7 13 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onoodo 2 variants possible; use an icon →   onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1   onoodo 2 variants possible; use an icon →   onoodo
Oli	hex	ald	387	260	?d122m121113	2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
b-D-Olip b-?-Olip a-L-Olip a-D-Olip ?-D-Oli? a-?-Olip ?-D-Olip			313 39 20 11 2 1 1	210 22 19 11 2 1 1	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   odoodd 2 variants possible; use an icon →   odoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1   odoodd 3 variants possible; use an icon →   ?do??d 2 variants possible; use an icon →   odoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1   odoodd
Rha4N	hex	ald	386	186	?1122m_4*N111113	4-amino-4,6-dideoxymannose (perosamine if D)
a-D-Rhap4N b-D-Rhap4N a-L-Rhap4N a-D-Rha?4N a-?-Rhap4N			335 18 16 10 7	155 18 12 4 3	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1   ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1   ooondd [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1   ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1   ?oon?d 2 variants possible; use an icon →   ooondd
Sug		sug	381	344		alias: any monosaccharide
anhKdo-ol Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C 6-deoxy-3-hydroxy-arabino-hexose anhKdo 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranose LDmanHep/DDmanHep 2,6-dideoxy-4C-acetyl-α-L-xylo-hexose (quinovose B, trioxacarcinose B) 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose 4-amino-digitoxose anhMan-ol bDRibf derivative α-L-cinerulose (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose 1-acetyl-2-methyl-2-imidazolino[5,4:3,2]-2,3-dideoxymannuronic acid 2,3,4-triamino-2,3,4-trideoxy-L-arabinose 3,5-dideoxy-5-amino-D-glycero-D-galactulose 3-methyl-4-methylamino-4,6-dideoxy-D-gulose 4,9-cyclo-6-deoxy-8-C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) 5-amino-10-keto-3,5,9,11-tetradeoxy-D-glycero-D-galacto-undec-2-ulosonic acid 5-deoxy-5-methylsulfanyl xylofuranose amycolose, 3C-α-aminoethyl-2,6-dideoxy-ribo-hexopyranose, 3C-α-aminoethyl-digitoxose β-D-1-amino-1-deoxyribofuranose 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid 5-methylthio-xylose bDGulpN1N, 1,2-diamino-1,2-dideoxygulose D-erythronic acid 1,4-lactone xylo-hexos-4-ulose derivative β-5-amino-3,5-dideoxy-D-galacto-octulosonic acid β-D-6-deoxy-4C-methyl-xylo-hexos-3-ulose (2-amino-2-carboxyethyl)thiolincosamide 1-deoxy-amicetose 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose 2,3,6-trideoxy-3-amino-D-ribopyranose 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid 2,4-diamino-2,4-dideoxy-fucopyranose 2,6-diamino-2,3,4,6,7-pentadeoxy-α-D-ribo-heptose 2-amino-2,3-dideoxy-D-erythro-hex-2-enonic acid 1,5-lactone 2-hydroxy-4,6-dideoxy-b-L-lyxohexapyranose 2-thio-b-D-mannopyranose 3,4,4'-O-derivative of glucose 3,6-dideoxy-ribo-heptose 3-deoxy-D-manno-2-octulose 4,6-dideoxyglucose 4-deoxy-ribitol 4C-hydroxymethyl-octitol 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid 5-methylthioribose 6-azaniumyl-6-deoxy-galactopyranose 6-deoxy-6-amino-galactopyranose 6dxylHexpN-4-gem-diol ??anhKdo? anhMan-ol1d bD4dthrHexp4enodialdose D-cymaral glucitol diacetal HexA-P HexpNA hydrate-form of bDribHexp-3-ulo L-aculose tricyclic uronic acid unassigned monosaccharide xDAra?-onic, D-arabinonic acid α-homonojirimycin α-L-2,3,6-trideoxy-erythro-hexose (L-amicetose) 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose 1,5-dideoxy-ribitol 1-amino-1,4-deoxy-ribitol 1-amino-1,6-dideoxymannose, 1-aminorhamnose 1-azido-1-deoxy-glucopyranose 1-deoxy-tetritol 1-deoxymannojirimycin 1-deoxynojirimycin 1-thio-6-amino-1,6,8-trideoxy-d-erythro-a-D-galactooctopyranose 2,3,6-trideoxy-glycero-hexapyranos-4-ulose 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranosyl 2,4-diacetamido-2,4,6-trideoxyhexose 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) 2,4-diamino-2,4-dideoxygalactose 2,5-imino-2,5,6-trideoxy-D-gulo-heptitol 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid 2-amino-2,3-dideoxy-D-erythro-hex-2-enono 1,5-lactone 2-amino-2,3-dideoxy-ribo-hexose 2-amino-2,6-deoxy-xylo-5,6-en-hexose 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) 2-amino-2,6-dideoxy-hex-4-ulose 2-amino-2,6-dideoxy-hexos-4-ulose 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) 2-aminoglucono 1,5-lactone 2-deoxy-2,3-dehydro-neuraminic acid 2-deoxyquinovose 2-hydroxyethylthiolincosamide 2-octulosonic acid 3,6,8,10-tetradeoxydecose (aurantose) 3,6-dideoxy 4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-xylHex 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-α-xylohexopyranose 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-a-xylo-hexopyranoside 3,6-dideoxy-4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose 3,6-dideoxy-5,7-di-O-methyl-4-C-[(R)-1-hydroxyethyl)]-D-lyxo-D-allo-undecose 3,6-dideoxy-L-ribo-hexose 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexos-4-ulose (dehydrovancosamine) 3-deoxy-aldulosonic acid 3-deoxy-D-manno-heptulosonic acid 3-deoxy-L-glycerotetritol 3-deoxyheptulosonic acid 4,6-dideoxy-3-keto-α-D-erythro-hexopyranose 4,6-dideoxy-4-amino-hexopyranose 4,6anhKdo 4,7-anhydro-3-deoxy-D-manno-octonic acid 4-amino-6-deoxy-hexose 4-azido-4,6-dideoxy-glucopyranoside 4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-3,6-deoxy-xylHex 4-C-(1-hydroxyethyl)-2,6-dideoxy-α-L-xylo-hexose 4-deoxy-threo-hex-4-enopyranosiduronoic acid 4-keto-3,6-dideoxy-threo-hexos-4-ulose 4-thiogalactosamine 5,6-dehydro-3-deoxy-manno-oct-2-ulopyranonose 5,7-diamino-5,7,9-trideoxy-non-2-ulosonic acid 5-amino-3,5-dideoxy-b-lyxo-nonulopyranosonic (rhodaminic) acid 5-amino-3,5-dideoxy-D-galacto-hept-2-ulosonic acid 5-amino-5-deoxy-D-ribofuranose 5a-carba-β-D-mannose 6-amino-6-deoxygalactose 6-deoxy-4C-(altro-1,3,4,5-tetrahydroxyhexyl)-galactose 6-deoxy-5-C-methyl-β-D-lyxo-hexose 6-deoxy-5C-methyl-lyxo-hexose 6-deoxy-D-arabino-heptos-4-ulose 6-deoxy-Hepp 6-deoxy-Hex 6-deoxyhomoDMDP 6daraHexpN-4-gem-diol 6dlyxHexp-4-gem-diol 6dlyxHexpN-4-gem-diol 6xylHexpN-4-gem-diol 7-deoxy-L-glycero-alpha-D-manno-heptopyranose 8-amino-8-epi-pseudaminic acid 9-azido-9-deoxy-Neu5Ac 9-azido-9-deoxy-Neup5Ac aD6dlyxHexp-4-gem-diol anhMan b-2,4-anhydro-Pse5NAc7N C4-alkyl-3,6-dideoxy-Hex cinerulose cinerulose A cinerulose B D-2,6-dideoxyerythro-hexos-3-ulose (kerriose) D-gluconic acid D-xylonic nitrile DMDP erythronic acid 1,4-lactone Glc or Gal (unclear) Glc, Man or Gal Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp GlcpNAc-oxidised glucose, galactose, mannose, xylose, fucose gulonic acid Hepp HexN homoDMDP Kdo-1,4-lactone L-4-amino-4-deoxy-xylonic acid, xLXyl4N-onic L-glycero-7-deoxy-D-manno-heptose methylthiolincosamide modified ??GalNA O(6)-ethyl-2'-deoxyguanosine O(6)-methyl-2'-deoxyguanosine pentose < untitled 0 > < untitled 1 > < untitled 2 > unidentified tetritol unknown α-deoxyhexose sugar in pyranose form xDManaN1N α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose α-D-6-sulfoquinovopyranose α-D-xylofuranosuronic acid α-homomannojirimycin α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose β-D-1-amino-1-deoxyribopyranose β-D-1-amino-3-deoxy-erythropentofuranose β-D-1-deoxy-1-phospho(difluoro)methyl-mannopyranose β-D-1-deoxy-1-phosphomethyl-mannopyranose β-D-5-methylgalacturonic acid β-homomannojirimycin β-homonojirimycin				29 21 15 9 8 6 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES 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{2}N[C@@H]1C{4}[C@H](O)[C@@H](CO)OC1O  SMILES O{1}[C@@H]1{2}[C@@H]([C@H]([C@@H](C(O1)=C)O)O)N  SMILES O{1}[C@@H]1{2}[C@@H]([C@H](C([C@H](C)O1)(O)O)O)N  SMILES O{1}C1{2}C(N){3}C(C(C(C)O1)=O)O  SMILES O{1}C1{2}C(N){3}C(C(C(C)O1)=O)O  SMILES O{1}[C@@H]1{2}[C@@H]([C@H](C([C@@H](C)O1)(O)O)O)N  SMILES O[C@H]1[C@H](O)[C@@H](N)C(O[C@@H]1{6}CO)=O  SMILES {5}N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO  SMILES C[C@H]1O{1}[C@@H](O)C[C@@H](O){4}[C@@H]1O  SMILES C{7}[C@@H](O){6}[C@@H](N)[C@H]1O[C@H](SC{10}CO)[C@H](O)[C@@H](O)[C@H]1O    SMILES O[C@]1([C@H](O)CC(O)C)C[C@@H](O){1}[C@@H](O)O[C@@H]1C  SMILES C[C@H]1O{1}C(O)[C@H](O)C[C@@]1([C@@H](O)C{7}[C@H](O)[C@H](O)[C@H](O)C)O  SMILES O{1}[C@H]1O[C@H](C)[C@](C[C@H]1O)(C(OC)CC(OC)C(O)C(O)C(O)CO)O  SMILES O{1}[C@@H]1[C@H](O)C[C@](O)(C(OC)CC(OC)C(O)C(O)C(O)CO)[C@@H](C)O1  SMILES C[C@H]1O{1}[C@H](O)[C@H](O)C[C@@]1(C(OC)CC(OC)C(O)C(O)C(O)CO)O  SMILES C[C@H]1O{1}C(O)[C@H](O)C[C@@]1([C@@H](O)C{7}[C@H](O)[C@H](O)[C@H](O)C)O  SMILES O{1}[C@@H](O[C@H](C)[C@](C1)([C@@H](O)CO)O)[C@@H]1O  SMILES C[C@H]1O{1}[C@H](O)[C@H](O)C[C@@]1([C@H](OC)C[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)CO)O  SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)C[C@H]1O  SMILES C[C@@H]1O{1}[C@@H](O)C[C@](C)(N)C1=O    SMILES O=C([C@]1(C[C@H]({4}[C@H]([C@H](O1)CO)O)O)O)O  SMILES OC{2}[C@](O)([H])CCO    SMILES C[C@H]1O{1}[C@H](O){2}[C@H](O)C(=O)C1      SMILES O[C@H]1{5}[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O    SMILES C[C@H]1O{1}[C@H](O){2}[C@H](O){3}[C@@H](O)[C@@H]1N=N#N  SMILES O{1}[C@@H]1[C@H](O)C[C@](O)([C@H](OC)C[C@@H](OC)[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H](C)O1  SMILES CC(O)[C@@]1(O)[C@H](C)O{1}[C@@H](O)C[C@H]1O  SMILES O=C(O)/C1=C/[C@H](O)[C@@H](O){1}[C@@H](O)O1  SMILES C[C@H]1O{1}[C@H](O)[C@@H](O)CC1=O  SMILES N{2}[C@H]1{1}[C@H](O)O[C@H](CO)[C@H]({4}S)[C@@H]1O  SMILES {2}[C@@]1(O)(C(=O)O)C{4}[C@@H](O)C=C([C@H](O)CO)O1  SMILES CC(O){7}C(N)C1O{2}C(O)(C(=O)O)[C@H](O)C(O){5}[C@@H]1N  SMILES O{8}C({7}C([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)O){9}CO  SMILES N{5}[C@H]1[C@H](CO)O{2}[C@@](O)(C(O)=O)C[C@@H]1O  SMILES O{5}C[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O  SMILES O{1}[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)C1)O)O)O  SMILES {6}C([C@@H]1[C@@H]([C@@H]([C@H]({1}C(O1)O)O)O)O)N  SMILES O{1}[C@@H]1[C@H](O)[C@@H](O)[C@@]([C@H](C[C@@H]([C@@H]([C@@H](C)O)O)O)O)(O)[C@H](O1)C  SMILES CC1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O  SMILES C[C@@]1(C)O{1}[C@@H](O)[C@@H](O)[C@@H](O){4}[C@@H]1O  SMILES O=C1{5}[C@H](O{1}[C@@H]([C@H]([C@@H]1O)O)O)CCO      SMILES OCC[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O  SMILES O{1}[C@H]1O[C@@H](C)C([C@H](O){2}[C@H]1N)(O)O  SMILES C[C@H]1O{1}[C@H](O)[C@@H](O)[C@@H](O)C1(O)O  SMILES C[C@H]1C([C@@H](O){2}[C@@H](N){1}[C@@H](O)O1)(O)O  SMILES C[C@H]1O{1}[C@H](O){2}[C@H](N)[C@@H](O)C1(O)O  SMILES [H][C@]1([C@@H](O)C)O{1}[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O  SMILES O{4}[C@@H](C1){5}[C@@H]([C@H]({7}[C@H]([C@@H](C)N)N)O{2}[C@]1(C(O)=O)O)N  SMILES O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O{2}[C@](C(O)=O)(O)C1  SMILES O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O{2}[C@](C(O)=O)(O)C1  SMILES C[C@H]1O{1}[C@H](O)[C@@H](O)[C@@H](O)C1(O)O    SMILES C{8}[C@@H]({7}[C@@H]([C@@H]1O[C@]2(C[C@@H]({5}[C@@H]1N)O2)C(O)=O)N)O    SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)CC1=O  SMILES C[C@H]1C(=O)CC{1}[CH](O1)O    SMILES C[C@H]1O{1}[C@@H](O)CC(=O)[C@@H]1O  SMILES O=C(O)[C@H](O)[C@@H](O){4}[C@H](O)[C@H](O)CO  SMILES N#C{2}[C@H](O){3}[C@@H](O){4}[C@H](O){5}CO  SMILES OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O  SMILES O=C1[C@H](O)[C@H]({3}O)CO1        SMILES O{1}C(C(NC(C)=O)CO)OC(CO)CO    SMILES {6}C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O      SMILES OCC(O)[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O  SMILES O=C1O[C@H](CC1=O){5}[C@H]({6}[C@@H]({7}[C@H](O){8}CO)O)O  SMILES N{5}C(=O)[C@@H](N)[C@H](O)[C@@H](O){1}CO  SMILES C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)O  SMILES CS[C@H]1O[C@H]({6}[C@H](N)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O    SMILES CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1  SMILES COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1  SMILES O{4}[C@@H]1{5}CO{1}[C@H](O){2}[C@@H](O){3}[C@H]1O  SMILES C[S+](CCC[NH3+])C[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O  SMILES O=C1{4}[C@H](O){5}[C@@H]({6}CO)O{1}[C@H](O){2}[C@@H]1O  SMILES O[C@@H]1{1}[C@@H]O[C@@H](C)[C@@H]1O  SMILES OC{2}C(C(CO)O)O      SMILES NC[C@H]1O{1}[C@H](O)[C@H](N)C[C@@H]1O  SMILES O{1}[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1CS(=O)(O)=O  SMILES O={5}C(O)[C@H]1O{1}[C@H](O){2}[C@H](O){3}[C@H]1O  SMILES OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O  SMILES CC(=O)[C@@]1(O)[C@H](C)O{1}[C@@H](O)C{3}[C@@H]1O  SMILES C[C@@H]1CO{1}[C@@H](N)[C@H](C)[C@@H]1C  SMILES N{1}[C@H]1[C@@H](C[C@@H](CO)O1)O  SMILES O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1C(F)(F){1}P(O)(O)=O  SMILES O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1C{1}P(O)(O)=O  SMILES O={6}C(O)[C@](C)1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O){4}[C@H]1O  SMILES OC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O  SMILES OC[C@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Subst2	*		348	326	@Subst2	alias: another substituent
spermidine 2,4,10-trideacetyltaxol A biotine carbamic acid methyl ester 10-hydroxyoleoside aglycon 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid tyrosol 3,4,5-trihydroxysalicylic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid ethyldiamine < untitled 0 > uracil (1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxy-2-propanyl]-2-methylcyclopentanol 2-methyl-3-hydroxybutyric acid 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid alaninol isolauric acid jasuroside aglycon proschiwalligenin PA3 (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 1-methylinosine 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid 3,5-dihydroxy-6-methyloctanoic acid 4-formyl-4-imidazolin-2-one 5-hydroxymethyluracil 6S-menthiafolic acid 8-epidesacylcynaropicrin erythro-guaiacylglycerol hydroquinone lipid A sambacoside core structure syringaresinol wedeloside core structure (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-3,7-dimethyloct-6-en-1-ol 1,4-butandiol 125I Bolton-Hunter reagent 2,3-dihydroxy-2-methylbutanoic acid 2,4-dihydroxyphenol 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine 2-methyl-2-butenoic acid 25-hydroxy-hexacosanoic acid 3,4-dihydroxy-cis-cinnamic acid 4-hydroxy-2-methylenebutanoic acid 4-hydroxy-7-nitro-2,1,3-benzoxadiazol 5-(hydroxymethyl)benzene-1,3-diol 5-hydroxypyrogallol 6β-hydroxy-boschnaloside aglycon 7,8-dihydroxycoumarin 9-hydroxy-jasuroside aglycon ajugol aglycon anagalligenin A barrigenol R1 barringtogenol C camelliagenin A cis-p-coumaric acid coniferyl alcohol D-mandelonitrile euphorbin A aglycon 1 inner core isomyristic acid linker loganic acid aglycon maesasaponin core aglycon oleuropein aglycon core isomer pentitol plantarenaloside aglycon presenegenin protoaescigenin putranjivain A aglycon < untitled 1 > < untitled 2 > < untitled 3 > sweroside aglycon threo-guaiacylglycerol thymine uracil-5-carboxylic acid volkenin aglycon β-D-thevetose (+)-1-hydroxy-pinoresinol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2S)-liquiritigenin (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,Z)-2-aminoicos-10-ene-1,3,4-triol (3S,4R)-1-aminohexane-3,4-diol (6S,9S)-vomifoliol 1,2S,3,4-tetrahydroisoquinoline-3-carboxylic acid 1,3-propandiol 1,4-diaminobutane 1,5-pentandiol 11-hydroxy-phthioceranol 14-hydroxycretenolide 15-hydroxypentadecanoic acid 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,3-dihydroxymyristic acid 2,4,6,8-tetramethylhexacosanoic acid 2,4,6-trimethylcerotic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-(hydroxymethyl)acrylonitrile 2-(p-tolyl)ethylamine 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-hydroxy-tetrahydrofuran 2-methyl-butanoic acid 2-methylserine 2Z-foliamentic acid 3,4-dioxocyclobut-1-ene-1,2-amine 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3,5-dihydroxybenzyl alcohol 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-9-methylicosa-4,8-dien-2-ol 3S-hydroxy-L-asparagine 4-acetamido-3-hydroxy-3-methyl-5-oxoproline 4-[2-(4-cyanophenyl)vinyl]aniline 5,25-stigmastadienol 5-(hydroxymethyl)benzene-1,2,3-triol 6-deoxy-D-glycero-L-threo-4-hexosulose 6-deoxy-HexN 6-methylptaquilosin 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid 8-epihastatoside aglycon 8-phenyloctan-1-ol acetylaminofluorene akebonoic acid all-trans-crocetin amycolamicin aglycon 2 Ara, Gal, Glc, Ara-Ara-Ara, Ara-Ara-Ara-Ara, Hex-Hex, Hex-Hex-Hex arabinan (ID 31426) bellidifolin biotin C31-HPA coniferol crepiside C aglycone deacetylmetaplexigenin deidaclin aglycon diethylamine gardoside aglycon gaudichaudioside B aglycone gaudichaudioside E aglycone guaiacylglycerol hastatoside aglycon heptylamine, 1-aminoheptane hydroconiferyl alcohol icariside B1 aglycone icariside B2 aglycon isononanoic acid (iso-9:0) isorhamnetin jaspofoliamoside C aglycon core jasuroside G aglycon L-lysinamide L-norvaline luteolin mussaendoside P aglycon mussaenosidic acid aglycon N(tele)-nitro-L-histidine neuraminic acid 1,5-lactam nicotinic acid penstemoside aglycon pentahydroxydiphenic acid pregn-5-en-3β,16β-diol-20-one repandusinic acid A aglycon side peptide chain sinapic alcohol < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > stigmasterol tetraphyllin B aglycon undecaprenol urospermal A valoneic acid α-L-cinerulose				28 10 9 8 7 6 6 5 5 5 5 5 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES N{1}CCCNCCCCN  SMILES CC1=C2{10}[C@@H](O)C(=O)[C@@]3(C)C({1}[C@H](O){2}[C@](O)(C{13}[C@@H]1O)C2(C)C){4}[C@]1(O)CO[C@@H]1C{7}[C@@H]3O  SMILES O={1}C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12  SMILES CO{1}C(N)=O  SMILES O={7}C(O)C[C@@H]1C({11}C(=O)O)=CO{1}[C@@H](O)/C1=C/{10}CO  SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C{13}[CH](O)/C=C(C)/{16}C(O)=O  SMILES O{8}CCC1=CC={4}C(O)C=C1  SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1  SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES {2}NCC{1}N  SMILES C[C@@H](c1ccccc1){2}[C@H](N){1}C(=O)O  SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1  SMILES [H][C@](C)({10}CO)[C@@H]1C{5}[C@H](O)[C@H](C)[C@H]1{7}CO  SMILES C{4}C(O)C(C){1}C(=O)O  SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES CCCCCCCCCCC{7}C(O)C(O)C(O)C{3}C(N)C{1}C(=O)O  SMILES N{2}C(C){1}CO  SMILES CC(C)CCCCCCCC{1}C(=O)O  SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1  SMILES CC1(C{22}[C@@H]([C@@]2({16}[C@@H]({15}[C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC{3}[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O){28}CO)O)C  SMILES {4}O[C@H]1C{6}[C@@H](O)/C({2}[C@H](O){3}[C@H]1O)=C\C#N  SMILES Cn3cnc1c(ncn1C2O[C@H]({3}CO){5}[C@@H](O)[C@H]2O)c3=O  SMILES O{4}C1=C(C)C(C(C)(C)CC1=O)=O    SMILES O{4}C1=C(C)C(C(C)(C)C{5}C1=O)=O  SMILES C=C{6}C(O)(C)CC/C=C({2}CO)/{1}C(O)=O  SMILES CCC(C){5}C(O)C{3}C(O)C{1}C(=O)O    SMILES CCC(C){5}C(O)CC(O)C{1}C(=O)O  SMILES O=Cc1c{1}[nH]c(=O)[nH]1  SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C  SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES O{1}C1=CC={4}C(O)C=C1    SMILES C[C@H]1{5}[C@H](O)C[C@@H](C({9}CO){10}CO)[C@@H]1{7}CO  SMILES COC1=CC(C2C3COC(C4=CC(OC)={104}C(O)C(OC)=C4)C3CO2)=CC(OC)={54}C1O  SMILES C=C3{15}[C@H](O)[C@@]24CCC1[C@@](C)(C{2}[C@H](O)C[C@@]1({19}C(=O)O){18}C(=O)O)C2CC{13}[C@]3(O)C4  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES C=CC(C)(O)CC/C=C(CO)/{1}C(O)=O    SMILES {1}C(O)CCCO  SMILES N{1}C(=O)CCC2=CC=C(C(I)=C2)O  SMILES C{3}C(O){2}C(C)(O){1}C(=O)O  SMILES O{4}C1=CC={1}C(O){2}C(O)=C1  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1  SMILES C/C=C(C)/{1}C(=O)O  SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O  SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1  SMILES C=C(C{4}CO){1}C(=O)O  SMILES O=N(=O)c1cc{4}c(O)c2nonc12  SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1  SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1  SMILES C[C@]1([H])C{6}[C@](O)([H])[C@]2([H])C(C=O)=CO{1}[C@](O)([H])C12[H]  SMILES O=C1OC2=C(C=C{7}C(O)={8}C2O)C=C1  SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](C{9}CO){10}CO)C1  SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}[C@H](C{8}[C@@]2(O)C)O)[H]  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6({28}[C@H](O)O5)[C@H]4CC(C)(C)C{22}[C@@H]6O  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES CC1(C)C{22}[C@H](O)[C@@]2({28}CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC{3}[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C{16}[C@H]2O  SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1  SMILES COC1=CC(/C=C/{9}CO)=C{3}C(O)={4}C1O  SMILES O{7}[C@H](C1=CC=CC=C1)C#N  SMILES O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3{7}C(O)=O)O){57}C(O)=O    SMILES CC(C)CCCCCCCCCC{1}C(=O)O    SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@@H]2C)O  SMILES C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C{16}[C@@H](O)[C@@]4({28}[C@@H](O)O5){22}[C@@H](O){21}[C@@H]6O  SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O  SMILES OCC(O)C(O)C(O){1}CO  SMILES O=CC1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)CC[C@H]2C  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES O={2}C(O)C1=CC(O)=C(O)C2=C1[C@@]([C@@](C[C@@]3(O)O4)({52}C(O)=O)[C@H](O5)[C@@]64[C@H](O)[C@@H](O)CO6)([H])[C@@]5(O)[C@@]3(O)O2  SMILES N{7}CC/C1=C/CN([C+](N)N)C1  SMILES O=C(NC1=O)C=C{1}N1  SMILES {1}N(C=C(C=O)N1)C1=O  SMILES O=C1C2=CO{1}[C@@H](O)[C@H](C=C)[C@]2([H])CCO1  SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O  SMILES Cc1c{1}[nH]c(=O)[nH]c1=O  SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O  SMILES N#C{1}[C@]1(O)/C=C\{4}[C@H](O)C1  SMILES CO[C@H]1[C@H](O)[C@@H](O)O{1}[C@@H](O)[C@@H]1O  SMILES O{54}C1=C(OC)C=C([C@@H]2{1}[C@@]3(O)CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)C=C1  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O  SMILES O=C1C(C=C{7}C(O)=C2)=C2O[C@H](C3=CC={54}C(O)C=C3)C1  SMILES O=C([C@]([C@](C)(O)[C@H]1OC)({6}C(N)=O)N(C)C1=O)O  SMILES CCCCCCCCC/C=C\CCCCC{3}[C@@H](O){2}[C@@H](O)[C@@H](N){1}CO  SMILES {1}NCC[C@H](O)[C@H](O)CC  SMILES O=C1CC(C)({6}[C@@](C(C)=C1)(O)/C=C/{9}[C@H](C)O)C  SMILES O={2}C(O)C2Cc1ccccc1C[C@H]2{1}C(=O)O  SMILES {1}C(O)CCO  SMILES N{1}CCCCN  SMILES {5}C(O)CCCC(O)    SMILES C=C1C(=O)O[C@]23C[C@H]1CCC({14}CO)=C2C(=O)C=C3C  SMILES O={1}C(O)CCCCCCCCCCCCC{15}CO  SMILES C{25}C(C)(O)CCC(=O){20}[C@](C)(O)C3{16}C(O)C[C@@]4(C)C2C/C=C/1C(C{2}C(O){3}C(O)C1(C)C)[C@@]2(C)CC[C@]34C  SMILES O=C1C{2}C(O)C/C={5}C1/O  SMILES CCCCCCCCCCCC(O)C(O){1}C(=O)O  SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C){1}C(=O)O  SMILES CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C){1}C(=O)O  SMILES O={9}C(C(C={7}C({8}C(O)=C1O2)O)=C1C(C({11}C(O)=O){12}C(O)=O){3}[C@H](O)C2=O)O  SMILES C=C(C#N){1}CO  SMILES Cc1ccc(C{1}CN)cc1  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1  SMILES O{2}C1OC{4}C{3}C1  SMILES CCC(C){1}C(=O)O  SMILES C[C@@](N)(CO){1}C(=O)O  SMILES O={1}C(O)/C(C)=C\CC/C(C)=C/{8}CO  SMILES {1}Nc1c({2}N)c(=O)c1=O  SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{7}C(=O)O  SMILES N{6}C{5}C(O)C{3}C(O)C{1}C(=O)O  SMILES OCc1{7}cc(O)cc(O){2}c1  SMILES O=C1{3}C(O)=C(C)OCC1  SMILES CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H]({2}N){1}C(=O)O  SMILES N{2}[C@H]({1}C(=O)O){3}[C@H](O)C(=O)O  SMILES O={1}C(O)[C@H](C(C)(O)C1NC(C)=O)NC1=O  SMILES C{4}Nc2ccc(/C=C/c1ccc(C#N)cc1)cc2  SMILES C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C  SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES C{4}[C@H]1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O)C1=O    SMILES C/C2=C/{7}[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3  SMILES C=C{6}[C@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)CC(=O){5}[C@]12O  SMILES O{1}CCCCCCCCC1=CC=CC=C1  SMILES CC(=O){2}Nc1ccc3c(c1)Cc2ccccc23  SMILES C=C5CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES C/C(=C\C=C\C=C(C)\C=C\C=C(C)\{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O  SMILES C=C2CC{6}[C@@H](O)[C@@H]3/C=C\[C@H](C)[C@H](C(=O)/C1=C(O)/{1}C(C(C)C)NC1=O)[C@@H]23      SMILES O{5}C1=C{7}C={8}C(C2=C1OC3=C(C2=O){1}C(O)=CC(OC)=C3)O  SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O  SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O  SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O  SMILES C=C1C{8}[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)={3}C(O)C[C@@H]12  SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES N#C{1}[C@]1(O)/C=C\CC1  SMILES {2}NCC{1}N  SMILES O={11}C(O)C1=CO{1}[C@H](O)[C@@H]2[C@H]1C{7}[C@H](O)C2=C  SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C  SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)(C)C{3}[C@H](O)C[C@]12C  SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O  SMILES CCCCCC{1}CN  SMILES COc1cc(ccc1O)CC{9}CO  SMILES CC(=O)C=C=C1C(C)(C)C{4}[C@H](O)C{2}[C@@]1(C)O  SMILES O{3}[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1  SMILES CC(C)CCCCC{1}C(O)=O  SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O  SMILES O{1}[C@H]1/C([C@H](C{7}C(O)=O)C({11}C(O)=O)=CO1)=C/C  SMILES O{5}[C@@H]1[C@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1  SMILES C(CC{2}N)C[C@@H](C(=O)N)N  SMILES CCCC({2}N){1}C(=O)O  SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O  SMILES C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@]3(C)[C@]2(C)CC[C@]45[C@H]3CC[C@@H]6[C@@]4(C[C@@H](O){3}[C@H](O)C6(C)C)C5)C)=O)=O  SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O  SMILES {2}N[C@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2){1}C(=O)O  SMILES O{2}[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1  SMILES O={1}C(O)C1=CN=CC=C1  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)C{5}C(O){6}[C@]12O  SMILES O={57}C(C1=CC(C2={6}C({5}C(O)={4}C(C=C2{7}C(O)=O)O)O)={56}C(O){55}C(O)=C1)O  SMILES CC([C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES O={5}C(O)/C=C(\{4}C(=O)O)[C@H]1c2c(c{53}c(O){54}c(O){55}c2O)C(=O)O[C@@H]1{1}C(=O)O    SMILES COC1={4}C(O)C(OC)=CC(/C=C/{9}CO)=C1  SMILES C/C2=C/C(=O)C1(O)c4c(/C=C\C1(O)C2)c(=O)c3c(O){9}cccc3c4=O  SMILES C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\{1}CO  SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{1}C(=O)O  SMILES CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O  SMILES CCCCCCCCCCC{1}CO  SMILES CN1C(=O)C[C@@](C)(O)C1({6}C(N)=O)C(=O)O  SMILES O={1}C(O)CSCCC{7}C(O)=O  SMILES OC{1}C(O)OC(CO){4}C(O)CO  SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O  SMILES {1}c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1  SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(C)C  SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1    SMILES O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\{15}CO  SMILES OC1=C(O)C=C({107}C(O)=O)C(C2=CC(O)=C(OC3=C(O)C(O)=C(O)C=C3{57}C(O)=O)C=C2{7}C(O)=O)=C1  SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)CC1=O
3HODco	nsu	lip	347	182	*1OCCC^XCCCCCCC/5O*3/3=O0212222223	3-hydroxy-decanoic acid
?-3HODco R-3HODco			234 113	135 51	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddd
3HOPam	nsu	lip	326	201	*1OCCC^XCCCCCCCCCCCCC/5O*3/3=O0212222222222223	3-hydroxy-hexadecanoic acid
?-3HOPam R-3HOPam			210 116	131 72	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddddd
Cho	nsu*		311	234	*OCCNC/5C/5C22?	choline (2-(trimethylammonio)ethanol)
Cho			311	234	C[N+](C)(C)[CH2][CH2]O   odx
Fer	nsu*		298	244	*9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O0100111103	ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic)
Fer			298	244	[CH]1=[CH][C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O   DDxODDDDad
Api	pen	ald	295	282	?26h_3*CO11022	apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose)
b-D-Apif ?-?-Apif a-L-Apif ?-?-Api? a-D-Apif a-L-Api? b-?-Apif b-D-Api?			268 13 6 2 2 2 1 1	258 10 6 2 2 2 1 1	[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1   ooodo 2 variants possible; use an icon →   ooodo [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1   ooodo 2 variants possible; use an icon →   ?oo?o [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1   ooodo [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1   ?oo?o 2 variants possible; use an icon →   ooodo [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1   ?oo?o
pCoum	nsu*		287	241	*9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O011011110	p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic)
pCoum			287	241	[CH]1=[CH][C](O)=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O   DDDODDDDa
NH2	mva*		280	184	*N	ammonia
NH2			280	184	[1NH3]   n
Caf	nsu*		262	260	*9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O010011110	caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic)
Caf			262	260	[CH]1=[CH][C](O)=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O   DDOODDDDa
QuiN4N	hex	ald	258	240	?2122m_2*N_4*N111113	2,4-diamino-2,4,6-trideoxyglucose (bacillosamine)
b-D-QuipN4N a-D-QuipN4N ?-D-Qui?N4N ?-D-QuipN4N a-D-Qui?N4N a-?-QuipN4N			172 73 5 4 3 1	167 72 5 4 3 1	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1   onondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   onondd 2 variants possible; use an icon →   ?non?d [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1   onondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   ?non?d 2 variants possible; use an icon →   onondd
3HOSte	nsu	lip	249	124	*1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O021222222222222223	3-hydroxy-stearic acid
?-3HOSte R-3HOSte			189 60	97 27	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddddddd
Quercetin	nsu*		249	248	@quercetin~0000010100010011	3,5,7,3',4'-pentahydroxyflavone
Quercetin			249	248	O[C]1=C(C2=C[C](O)=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O   .DOxODODDDDDOODD
Kaempferol	nsu*		246	246	@kaempferol~0000010100011011	3,5,7,4'-tetrahydroxyflavone (atom 1 is O)
Kaempferol			246	246	O[C]1=C(C2=CC=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O   .DOxODODDDDDDODD
Lac	nsu	lip	245	238	*1OCC^XO*2/4C/3=O013	lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac
R-Lac S-Lac ?-Lac			97 86 62	96 85 60	[CH3][C@@H](O)[C](=O)O   aod [CH3][C@H](O)[C](=O)O   aod [CH3][CH](O)[C](=O)O   aod
Qui	hex	ald	235	199	?2122m111113	6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose)
b-D-Quip a-L-Quip ?-D-Qui? a-D-Quip b-L-Quip b-D-Qui? ?-D-Quip			204 14 7 5 3 1 1	177 14 7 5 3 1 1	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodd 3 variants possible; use an icon →   ?oo??d [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodd 2 variants possible; use an icon →   ?oo??d [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodd
Am	mva*		233	217	*OCC/3=N13	acetimidic acid (HO-C(=NH)-CH3)
Am			233	217	[CH3][C](=N)O   ad
FucN4N	hex	ald	225	192	?2112m_2*N_4*N111113	2,4-diamino-2,4,6-trideoxygalactose
b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N			111 104 7 3	94 98 7 3	[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1   onondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   onondd [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1   onondd [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1   onondd
Gallic	nsu*		224	135	*7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O0100010	3,4,5-trihydroxybenzoic acid (gallic acid)
Gallic			224	135	[CH]1=[C](O)[C](O)=[C](O)[CH]=[C]1[C](=O)O   DDOOODa
ManN3NA	hex	ald	220	153	?1122A_2*N_3*N111110	2,3-diamino-2,3-dideoxymannuronic acid
b-D-ManpN3NA a-D-ManpN3NA ?-D-ManpN3NA ?-?-ManpN3NA			216 2 1 1	149 2 1 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1   onnoda 2 variants possible; use an icon →   onnoda
Qui4N	hex	ald	216	212	?2122m_4*N111113	4-amino-4,6-dideoxyglucose (viosamine if D)
b-D-Quip4N a-D-Quip4N ?-D-Quip4N b-D-Qui?4N b-?-Quip4N ?-?-Quip4N a-D-Qui?4N ?-D-Qui?4N			169 33 5 3 2 2 1 1	167 32 5 3 2 2 1 1	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1   ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ?oon?d 2 variants possible; use an icon →   ooondd 2 variants possible; use an icon →   ooondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ?oon?d 2 variants possible; use an icon →   ?oon?d
Fo	mva*		216	161	*OC=O	formic acid
Fo			216	161	[CH](=O)O   a
GlcN1N	hex	ald	211	211	?2122h_1*N_2*N111112	1,2-diamino-1,2-dideoxyglucose (used for N-glycans)
b-D-GlcpN1N ?-D-GlcpN1N ?-D-Glc?N1N b-D-Glc?N1N ?-?-Glc?N1N b-?-Glc?N1N a-D-GlcpN1N ?-?-GlcpN1N			169 13 12 6 5 4 1 1	169 13 12 6 5 4 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1   nnoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1   nnoodo 2 variants possible; use an icon →   nno??o 2 variants possible; use an icon →   nno??o 4 variants possible; use an icon →   nno??o 4 variants possible; use an icon →   nno??o [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1   nnoodo 2 variants possible; use an icon →   nnoodo
Fuc3N	hex	ald	210	182	?2112m_3*N111113	3-amino-3,6-dideoxygalactose
a-D-Fucp3N b-D-Fucp3N ?-?-Fucp3N a-?-Fucp3N a-L-Fucp3N ?-D-Fucp3N b-L-Fucp3N ?-D-Fuc?3N			130 61 5 5 4 2 2 1	105 60 4 4 4 2 2 1	[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1   oonodd [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1   oonodd 2 variants possible; use an icon →   oonodd 2 variants possible; use an icon →   oonodd [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1   oonodd [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1   oonodd [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1   oonodd 3 variants possible; use an icon →   ?on??d
GlcN-ol	hex	ol	208	208	h2122h_2*N211112	2-amino-2-deoxyglucitol
D-GlcN-ol ?-GlcN-ol			206 2	206 2	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O)   onoooo 2 variants possible; use an icon →   onoooo
Qui3N	hex	ald	206	185	?2122m_3*N111113	3-amino-3,6-dideoxyglucose
b-D-Quip3N a-D-Quip3N b-L-Quip3N b-D-Qui?3N b-?-Quip3N ?-D-Qui?3N a-L-Quip3N a-?-Quip3N			137 45 16 2 2 2 1 1	124 45 9 2 2 2 1 1	[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1   oonodd [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1   oonodd [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1   oonodd 2 variants possible; use an icon →   ?on??d 2 variants possible; use an icon →   oonodd 3 variants possible; use an icon →   ?on??d [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1   oonodd 2 variants possible; use an icon →   oonodd
Asn	nsu	pep	206	200	A2dA_2*N_4*N0120	asparagine
?-Asn L-Asn			117 89	116 84	[C](=O)(N)[CH2][CH](N)[C](=O)O   andN [C](=O)(N)[CH2][C@H](N)[C](=O)O   andN
Cm	mva*		204	176	*NCO/3=O	carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm)
Cm			204	176	[C](=O)(O)N   ?
ANY	*		200	111		superclass: any residue
ANY			200	111	<ANY>
3,4,8HOPhet	nsu*		199	199	*8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*301001122	3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol)
3,4,8HOPhet			199	199	[CH]1=[CH][C](O)=[C](O)[CH]=[C]1[CH2][CH2]O   DDOODDdo
SUG	*	sug	198	114		superclass: any monosaccharide
SUG			198	114	<ANY>
Ste	mva*	lip	193	156	*OCCCCCCCCCCCCCCCCCC/3=O022222222222222223	stearic acid (octadecanoic acid)
Ste			193	156	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddd
Pse	non*	ket	191	181	A?d22111m_5*N_7*N002111113	pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic)
b-Psep a-Psep ?-Pse? ?-Psep a-Pse? b-Pse?			94 58 15 9 8 7	90 57 15 9 6 5	[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod 2 variants possible; use an icon →   a?don?nod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   a?don?nod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   a?don?nod
1dGlc	hex	ald	191	182	d2122h211112	1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle)
b-D-1dGlcp b-D-1dGlc? a-D-1dGlcp ?-?-1dGlc? ?-D-1dGlcp			182 4 2 2 1	173 4 2 2 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   dooodo 2 variants possible; use an icon →   doo??o [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   dooodo 4 variants possible; use an icon →   doo??o [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1   dooodo
CER	nsu*	lip	190	190	@CERAMIDE	superclass: ceramide (N-acylated sphyngoid)
CER			190	190	<ANY>
Ery-ol	tet	ol	189	189	h22h2112	erythritol
D-Ery-ol ?-Ery-ol L-Ery-ol			125 36 28	125 36 28	[CH2](O)[C@@H](O)[C@@H](O)[CH2](O)   oooo 2 variants possible; use an icon →   oooo [CH2](O)[C@H](O)[C@H](O)[CH2](O)   oooo
GlcN3N	hex	ald	186	111	?2122h_2*N_3*N111112	2,3-diamino-2,3-dideoxyglucose
b-D-GlcpN3N a-D-GlcpN3N ?-D-GlcpN3N ?-D-Glc?N3N			102 79 4 1	98 79 3 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1   onnodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1   onnodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1   onnodo 3 variants possible; use an icon →   ?nn??o
GlcN3NA	hex	ald	185	154	?2122A_2*N_3*N111110	2,3-diamino-2,3-dideoxyglucuronic acid
b-D-GlcpN3NA a-D-GlcpN3NA ?-D-GlcpN3NA b-L-GlcpN3NA b-?-GlcpN3NA			168 9 5 2 1	142 9 5 2 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1   onnoda [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1   onnoda 2 variants possible; use an icon →   onnoda
Ko	oct*	ket	185	185	A?11122h00111112	ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid)
a-Kop ?-Kop a-Ko? ?-Ko?			175 6 2 2	175 6 2 2	[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O)   aoooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O)   aoooodoo 2 variants possible; use an icon →   a?oo??oo 3 variants possible; use an icon →   a?oo??oo
ManNA	hex	ald	180	154	?1122A_2*N111110	2-amino-2-deoxymannuronic acid
b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA			169 4 3 2 2	146 3 3 2 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1   onooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1   onooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onooda 2 variants possible; use an icon →   ?no??a 2 variants possible; use an icon →   onooda
Bz	mva*		172	149	*OC(CC^ZCC^ZCC^Z$4)/3=O0111110	benzoic acid
Bz			172	149	[CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O   DDDDDDa
Man-ol	hex	ol	171	165	h1122h211112	mannitol
D-Man-ol ?-Man-ol L-Man-ol			140 29 2	136 27 2	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)   oooooo 2 variants possible; use an icon →   oooooo [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)   oooooo
Abe	hex*	ald	171	150	?2d12m112113	3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul
a-Abep a-Abe? ?-Abep ?-Abe?			164 3 3 1	143 3 3 1	[CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1   oododd 2 variants possible; use an icon →   ?od??d [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1   oododd 2 variants possible; use an icon →   ?od??d
2,4HOBut	nsu	lip	169	72	*1OCC^XCCO*4/4O*2/3=O0122	2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid)
S-2,4HOBut R-2,4HOBut			154 15	66 6	[CH2](O)[CH2][C@H](O)[C](=O)O   aodo [CH2](O)[CH2][C@@H](O)[C](=O)O   aodo
Ser	nsu	pep	155	127	A2h_2*N012	serine
L-Ser ?-Ser D-Ser			76 71 8	58 63 6	[CH2](O)[C@H](N)[C](=O)O   ano [CH2](O)[CH](N)[C](=O)O   ano [CH2](O)[C@@H](N)[C](=O)O   ano
Glc-ol	hex	ol	155	154	h2122h211112	glucitol
D-Glc-ol ?-Glc-ol			142 13	141 13	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O)   oooooo 2 variants possible; use an icon →   oooooo
Col	hex*	ald	150	96	?1d21m112113	3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul
a-Colp a-Col? ?-Colp b-Colp			138 10 1 1	91 10 1 1	[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1   oododd 2 variants possible; use an icon →   ?od??d [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1   oododd [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1   oododd
Gly	nsu*	pep	140	133	Ah_2*N02	glycine
Gly			140	133	[CH2](N)[C](=O)O   an
Mur	non*	ald	140	108	?2122h_2*N_3*OC^RCO/4=O/3C111112103	2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid)
b-Murp ?-Mur? ?-Murp a-Murp b-Mur? Mura a-Mur?			66 29 20 14 5 4 2	49 25 16 14 5 4 2	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1   onxododad 3 variants possible; use an icon →   ?nx??odad [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1   onxododad [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1   onxododad 2 variants possible; use an icon →   ?nx??odad [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O   Anxooodad 2 variants possible; use an icon →   ?nx??odad
INO	nsu*		139	137	QQQQQQ	superclass: any inositol
INO			139	137	<ANY>
Hederagenin	nsu*		138	138	@hederagenin~221012201021002201202223333033	hederagenin (olean-12-en-3b,23-diol-28-oic acid), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0278691509001951-gr1.jpg
Hederagenin			138	138	CC1(C)CC[C@]2([C](O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)([CH2]O)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1   ddoddddddddDDdddddddddoddddadd
Thr	nsu	pep	138	125	A21m_2*N0113	threonine (2S,3R)
L-Thr ?-Thr			70 68	63 62	[CH3][C@@H](O)[C@H](N)[C](=O)O   anod 2 variants possible; use an icon →   anod
phSphC18	nsu*	sph	128	128	*1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2211122222222222223	phytosphingosine
phSphC18			128	128	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O   onoodddddddddddddd
Hep	hep	sug	128	64		alias: heptose
a-?-Hepp ?-?-Hepp b-?-Hepp a-?-Hep ?-D-Hepp a-D-Hepp			58 41 20 4 3 2	29 22 11 1 1 2	???????    ???????    ???????    ???????    ???????    ???????
2HOLig	nsu	lip	123	123	*1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222222222223	2-hydroxy-tetracosanoic acid
?-2HOLig R-2HOLig			117 6	117 6	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddddddddddddd
Glu	nsu	pep	121	101	A2ddA_2*N01220	glutamic acid
D-Glu ?-Glu L-Glu			55 39 27	46 28 27	[C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O   andda [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O   andda [C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O   andda
17HOOle	nsu	lip	120	120	*1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O022222221122222213	17-hydroxy-cis-9-octadecenoic acid
?-17HOOle R-17HOOle S-17HOOle			95 21 4	95 21 4	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDddddddod [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDddddddod [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDddddddod
Apigenin	nsu*		117	117	@apigenin~0010010100011011	5,7,4'-trihydroxyflavone (atom 1 is O)
Apigenin			117	117	O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3   .DDxODODDDDDDODD
Mal	nsu*		113	112	*OCCCO*/5=O/3=O020	malonic acid (HOOC-CH2-COOH)
Mal			113	112	[C](=O)(O)[CH2][C](=O)(O)   ada
SR9b1SphdC19	nsu*	sph	112	112	*1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233	(2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18
SR9b1SphdC19			112	112	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O   onoDDddDDdddddddddd
Ara-ol	pen	ol	104	100	h122h21112	arabinitol
D-Ara-ol ?-Ara-ol L-Ara-ol			78 20 6	74 20 6	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)   ooooo 2 variants possible; use an icon →   ooooo [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)   ooooo
Gal-ol	hex	ol	100	100	h2112h211112	galactitol
D-Gal-ol ?-Gal-ol			87 13	87 13	[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)   oooooo 2 variants possible; use an icon →   oooooo
Echinocystic	nsu*		99	99	@echinocystic~221012201021002101202233333033	echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid)
Echinocystic			99	99	CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]([C](O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]   ddoddddddddDDddodddddddddddadd
Suc	nsu*		97	80	*OCCCCO*/6=O/3=O0220	succinic acid (HOOC-CH2-CH2-COOH)
Suc			97	80	[C](=O)(O)[CH2][CH2][C](=O)(O)   adda
2HOSte	nsu	lip	97	97	*1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222223	2-hydroxy-stearic acid
?-2HOSte R-2HOSte S-2HOSte			49 47 1	49 47 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddddddddd
Dco	mva*	lip	97	72	*OCCCCCCCCCC/3=O0222222223	capric acid (decanoic acid)
Dco			97	72	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddd
2HOPam	nsu	lip	96	96	*1OCC^XCCCCCCCCCCCCCC/4O*2/3=O0122222222222223	2-hydroxy-hexadecanoic acid
?-2HOPam R-2HOPam S-2HOPam			51 43 2	51 43 2	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddddddd
Cin	nsu*		92	89	*OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O011111110	cinnamic acid (E-3-phenylprop-2-enoic)
Cin			92	89	[CH]1=[CH][CH]=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O   DDDDDDDDa
4dthrHex4enA	hex	ald	91	89	?12eEA111100	4-deoxy-threo-hex-4-enuronic acid
b-L-4dthrHexp4enA a-D-4dthrHexp4enA a-L-4dthrHexp4enA b-L-4dthrHex?4enA ?-?-4dthrHex?4enA b-D-4dthrHex?4enA b-D-4dthrHexp4enA a-D-4dthrHex?4enA			44 18 14 11 1 1 1 1	44 17 13 11 1 1 1 1	[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1   oooDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1   oooDDa [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1   oooDDa [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1   ?ooD?a 2 variants possible; use an icon →   ?ooD?a [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1   ?ooD?a [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1   oooDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1   ?ooD?a
27HOMon	nsu	lip	88	80	*1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O0222222222222222222222222213	27-hydroxy-octacosanoic acid
?-27HOMon			88	80	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddddddddddod
2HOLau	nsu	lip	87	73	*1OCC^XCCCCCCCCCC/4O*2/3=O012222222223	2-hydroxy-dodecanoic acid
?-2HOLau S-2HOLau R-2HOLau			68 17 2	61 11 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddd
GroA	nsu	lip	86	86	A2h012	glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac
?-GroA D-GroA L-GroA			37 28 21	37 28 21	[CH2](O)[CH](O)[C](=O)O   aoo [CH2](O)[C@@H](O)[C](=O)O   aoo [CH2](O)[C@H](O)[C](=O)O   aoo
ALK	mva*	alk	86	78	@ALKYL	superclass: alcohol residue (alkyl)
ALK			86	78	<ANY>
Cyanidin	nsu*		86	86	@cyanidin~0001010100010011	3,3',4',5,7-pentahydroxyflavylium (atom 1 is O)
Cyanidin			86	86	O[C]1=C(C2=CC=[C](O)[C](O)=C2)[O+]=C3[CH]=[C](O)[CH]=[C](O)C3=C1   .DODODODDDDDOODD
Tyv	hex*	ald	84	76	?1d22m112113	3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt
a-Tyvp ?-Tyvp ?-Tyv? b-Tyvp			80 2 1 1	72 2 1 1	[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1   oododd [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1   oododd 2 variants possible; use an icon →   ?od??d [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1   oododd
Catalpol	nsu*		82	81	@catalpol~1011111012	catalpol aglycon (as in Pubchem, hydroxy function at 1,6,10
Catalpol			82	81	O[C@H]1[C@H]2([C@@H]([CH]=[CH]O1)[C@@H]([C@H]3[C@@]2(O3)[CH2]O)O)   o.DDdoxxdo
Leg	non*	ket	82	80	A?d21122m_5*N_7*N002111113	legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic)
a-Legp b-Legp b-Leg? ?-Leg? a-Leg? ?-Legp			58 12 5 4 2 1	57 12 5 4 2 1	[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   a?don?nod 2 variants possible; use an icon →   a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod
Allyl	mva*		81	81	*OCC=C212	allyl alcohol
Allyl			81	81	[CH2]=[CH][CH2]O   oDD
3HOiMar	nsu	lip	81	45	*1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O02122222222222133	3-hydroxy-iso-heptadecanoic acid
?-3HOiMar R-3HOiMar			42 39	23 22	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddddddd
Menthiafolic	nsu		81	56	@menthiafolic~0012201233	menthiafolic acid (6-hydroxy-2,6-dimethyl-octa-2E,7-dienoic acid), can be R/S at C6
S-Menthiafolic R-Menthiafolic ?-Menthiafolic			58 16 7	37 14 6	[CH2]=[CH][C@@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O   aDDddoDDdd [CH2]=[CH][C@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O   aDDddoDDdd [CH2]=[CH][C]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O   aDDddoDDdd
SoyasapogenolB	nsu*		80	80	@soyasapogenol_B~221012201021002201202132333333	soyasapogenol B (olean-12-en-3b,22b,24-triol)
SoyasapogenolB			80	80	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)[CH2]O)O   ddoddddddddDDddddddddododddddd
6dAlt	hex	ald	79	57	?1222m111113	6-deoxyaltrose
b-D-6dAltp b-L-6dAltf b-L-6dAltp a-L-6dAltf ?-L-6dAltf a-L-6dAltp ?-L-6dAlt? ?-L-6dAltp b-L-6dAlt?			32 17 16 7 2 2 1 1 1	32 8 6 6 2 2 1 1 1	[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodd [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodod [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodd [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodod [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1   ooodod [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodd 3 variants possible; use an icon →   ?oo??d [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodd 2 variants possible; use an icon →   ?oo??d
aiVl	mva	lip	78	68	*OCC^XCC/3=O/4C01233	anteisovaleric acid (2-methyl-butyric acid)
S-aiVl ?-aiVl			48 30	38 30	[CH3][CH2][C@H]([CH3])[C](=O)O   adddd [CH3][CH2][CH]([CH3])[C](=O)O   adddd
GlcNA	hex	ald	78	70	?2122A_2*N111110	2-amino-2-deoxyglucuronic acid
b-D-GlcpNA a-D-GlcpNA a-D-Glc?NA b-D-Glc?NA ?-D-GlcpNA b-L-GlcpNA ?-D-Glc?NA ?-?-Glc?NA			40 32 1 1 1 1 1 1	32 32 1 1 1 1 1 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onooda 2 variants possible; use an icon →   ?no??a 2 variants possible; use an icon →   ?no??a [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1   onooda [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onooda 3 variants possible; use an icon →   ?no??a 4 variants possible; use an icon →   ?no??a
Lys	nsu	pep	78	72	A2dddh_2*N_6*N012222	lysine
L-Lys ?-Lys			61 17	55 17	[CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O   andddn [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O   andddn
Gc	nsu*	lip	78	56	*1OCCO*2/3=O02	glycolic acid (2-hydroxyacetic acid)
Gc			78	56	[CH2](O)[C](=O)O   ao
Ole	mva*	lip	76	64	*OCCCCCCCCC=^ZCCCCCCCCC/3=O022222221122222223	oleic acid (cis-9-octadecenoic acid)
Ole			76	64	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdddddddd
nucU	nsu*		76	76	a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O111120011	uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine)
nucU			76	76	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1   xoodoxNDD
Fuc4N	hex	ald	75	72	?2112m_4*N111113	4-amino-4,6-dideoxygalactose (thomosamine if D)
a-D-Fucp4N a-L-Fucp4N a-D-Fuc?4N b-D-Fucp4N b-?-Fucp4N ?-D-Fucp4N			62 4 3 3 2 1	59 4 3 3 2 1	[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ooondd [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1   ooondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ?oon?d [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ooondd 2 variants possible; use an icon →   ooondd [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1   ooondd
ManA	hex	ald	74	38	?1122A111110	mannuronic acid
b-D-ManpA ?-D-ManpA ?-D-Man?A a-D-ManpA b-D-Man?A ?-L-ManpA			66 4 1 1 1 1	33 2 1 1 1 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   ooooda 3 variants possible; use an icon →   ?oo??a [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooooda 2 variants possible; use an icon →   ?oo??a [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   ooooda
Protopanaxadiol20s	nsu*		74	74	@20S-protopanaxadiol~221012201021102213303221033333	20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png
Protopanaxadiol20s			74	74	O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C   ddoddddddddodddddddodddDDddddd
Par	hex*	ald	72	67	?2d22m112113	3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll
a-Parp b-Parf b-Parp a-Parf ?-Par? a-Par? ?-Parp			44 11 9 3 2 2 1	39 11 9 3 2 2 1	[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1   oododd [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1   ooddod [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1   oododd [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1   ooddod 2 variants possible; use an icon →   ?od??d 2 variants possible; use an icon →   ?od??d [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1   oododd
Diosgenin	nsu*		71	71	@diosgenin~221201211022012113313022123	diosgenin (25R-spirost-5-en-3b-ol), atom numbering: https://www.mdpi.com/molecules/molecules-25-03546/article_deploy/html/images/molecules-25-03546-g001.png
Diosgenin			71	71	C[C@@H]1CC[C@]2(O[CH2]1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[CH](O)C6)O2   ddodDDddddddddddddddddddddd
aThr	nsu	pep	70	68	A22m_2*N0113	allothreonine (2S,3S)
D-aThr L-aThr ?-aThr			65 3 2	64 3 2	[CH3][C@@H](O)[C@@H](N)[C](=O)O   anod [CH3][C@H](O)[C@H](N)[C](=O)O   anod 2 variants possible; use an icon →   anod
6dmanHep	hep	ald	69	51	?1122dh1111122	6-deoxy-manno-heptose
b-D-6dmanHepp a-D-6dmanHepp b-?-6dmanHepp ?-?-6dmanHep? ?-?-6dmanHepp a-D-6dmanHep? b-D-6dmanHep? ?-D-6dmanHep?			41 17 3 3 2 1 1 1	39 10 3 3 2 1 1 1	[CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooooddo [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooooddo 2 variants possible; use an icon →   ooooddo 4 variants possible; use an icon →   ?oo??do 2 variants possible; use an icon →   ooooddo 2 variants possible; use an icon →   ?oo??do 2 variants possible; use an icon →   ?oo??do 3 variants possible; use an icon →   ?oo??do
8eLeg	non*	ket	68	66	A?d21121m_5*N_7*N002111113	8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic)
a-8eLegp b-8eLegp ?-8eLegp ?-8eLeg? b-8eLeg?			52 6 5 4 1	51 6 5 4 1	[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 2 variants possible; use an icon →   a?don?nod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   a?don?nod
Polygalacic	nsu*		68	68	@polygalacic~211012201021002101202223333033	polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png
Polygalacic			68	68	[CH2]1[C@H](O)[C@H](O)[C@]([CH2](O))([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][C@@H](O)[C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21   dooddddddddDDddoddddddoddddadd
Jal	nsu*	lip	68	65	*1OCCCCCCCCCCC^SCCCCC/13O*11/3=O0222222222122223	jalapinolic acid (11S-hydroxy-hexadecanoic acid)
Jal			68	65	[CH3][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddoddddd
Sin	nsu*		68	57	*9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O01000111033	sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic)
Sin			68	57	[CH]1=[C](O[CH3])[C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O   DDxOxDDDadd
Glc1S	hex	ald	67	67	?2122m_1*S111112	1-thioglucose (with C-SH bond)
b-D-Glcp1S ?-D-Glcp1S			59 8	59 8	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1   hooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1   hooodo
Luteolin	nsu*		66	66	@luteolin~0010010100010011	5,7,3',4'-tetrahydroxyflavone (atom 1 is O)
Luteolin			66	66	O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=C[C](O)=[C](O)C=C3   .DDxODODDDDDOODD
Pp	mva*		66	35	*OCCC/3=O023	propanoic acid
Pp			66	35	[CH3][CH2][C](=O)O   add
Oco	mva*	lip	64	47	*OCCCCCCCC/3=O02222223	octanoic acid
Oco			64	47	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddd
Phyt	mva*	alk	63	32	*OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C22122212221222133333	phytanol (3,7,11,15-tetramethyl-hexadecanol)
Phyt			63	32	[CH3][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O)   oddddddddddddddddddd
Steviol	nsu*		63	63	@steviol~22201220102202202303	steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid)
Steviol			63	63	C[C@@]1([C](O)=O)CCC[C@]2(C)[C@H]1CC[C@]3(C4)[C@@]2([H])CC[C@@](O)(C4=C)C3   ddddddddddddoddDDdad
2HOMyr	nsu	lip	62	62	*1OCC^XCCCCCCCCCCCC/4O*2/3=O01222222222223	2-hydroxy-tetradecanoic acid
?-2HOMyr S-2HOMyr R-2HOMyr			45 13 4	45 13 4	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddd
Mycolic	nsu*	lip	62	18	*1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223	corynomycolic acid (C32)
Mycolic			62	18	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[C](=O)O   adoddddddddddddddddddddddddddddd
Tig	mva*	lip	61	57	*OCC=^ECC/4C/3=O00133	tiglic acid ((E)-2-methylbut-2-enoic acid)
Tig			61	57	[CH3]/[CH]=[C]([CH3])/[C](=O)O   aDDdd
iBut	mva*	lip	59	38	*OCCC/4C/3=O0133	isobutyric acid
iBut			59	38	[CH3][CH]([CH3])[C](=O)O   addd
Hxo	mva*	lip	59	39	*OCCCCCC/3=O022223	hexanoic acid
Hxo			59	39	[CH3][CH2][CH2][CH2][CH2][C](=O)O   addddd
GroN	tri	ol	57	52	h2h_2*N212	2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D.
?-GroN D-GroN L-GroN			51 5 1	46 5 1	[CH2](O)[CH](N)[CH2](O)   ono [CH2](O)[C@@H](N)[CH2](O)   ono [CH2](O)[C@H](N)[CH2](O)   ono
mPmN2	nsu*	pep	57	47	A2ddd1A_2*N_6*N0122210	meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
mPmN2			57	47	[C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@H](N)[C](=O)O   andddna
LLmanHep	hep*	ald	57	12	?22111h1111112	L-glycero-L-manno-heptose
a-LLmanHepp			57	12	[CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodoo
Pr	mva*	alk	57	57	*OCCC223	propanol
Pr			57	57	[CH3][CH2][CH2]O   odd
2HOC18={t3}	nsu	lip	55	55	*1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O011122222222222223	2-hydroxy-trans-3-octadecenoic acid
R-2HOC18={t3} ?-2HOC18={t3}			37 18	37 18	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O   aoDDdddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O   aoDDdddddddddddddd
Kdn	non*	ket	55	44	A?d21122h002111112	ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic)
a-Kdnp b-Kdnp b-Kdn? ?-Kdnp ?-Kdn?			26 23 4 1 1	26 23 4 1 1	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodoodooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodoodooo 2 variants possible; use an icon →   a?do??ooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodoodooo 3 variants possible; use an icon →   a?do??ooo
Phe	nsu	pep	55	55	A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111	phenylalanine
D-Phe ?-Phe L-Phe			35 12 8	35 12 8	[CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O   andDDDDDD [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O   andDDDDDD [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O   andDDDDDD
SoyasapogenolA	nsu*		53	53	@soyasapogenol_A~221012201021002201201132333333	soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol)
SoyasapogenolA			53	53	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)[CH2]O)O   ddoddddddddDDdddddddoododddddd
Glc1N	hex	ald	53	53	?2122h_1*N111112	1-amino-1-deoxyglucose (used for N-glycans)
b-D-Glcp1N ?-D-Glcp1N			46 7	46 7	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1   nooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1   nooodo
2,6dlyxHex	hex	ald	51	46	?d112m121113	2,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose
b-D-2,6dlyxHexp a-L-2,6dlyxHexp			29 22	29 17	[CH3][C@@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1   odoodd [CH3][C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd
Ors	nsu*		49	38	@orsellinic~00101003	2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7
Ors			49	38	[C]([CH3])1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O   DODODDad
Rho	hex*	ald	49	34	?dd21m122113	2,3,6-trideoxy-L-threo-hexose (rhodinose)
a-Rhop b-Rhop			47 2	32 2	[CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1   oddodd [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1   oddodd
3HOAch	nsu	lip	49	26	*1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222223	3-hydroxy-icosanoic acid
?-3HOAch R-3HOAch			43 6	23 3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddddddddd
Ang	mva*	lip	48	45	*OCC=^ZCC/4C/3=O00133	angelic acid ((Z)-2-methylbut-2-enoic acid)
Ang			48	45	[CH3]/[CH]=[C]([CH3])[C](=O)O   aDDdd
3HO3MeGlt	nsu		46	46	*1OCCC^XCCO*5/7=O/5C/5O*3/3=O020203	3-hydroxy-3-methylglutaric acid
?-3HO3MeGlt R-3HO3MeGlt S-3HO3MeGlt			39 6 1	39 6 1	[C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)   adodad [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)   adodad [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)   adodad
Et	mva*	alk	46	46	*OCC23	ethanol
Et			46	46	[CH3][CH2]O   od
GulNA	hex	ald	45	40	?2212A_2*N111110	2-amino-2-deoxyguluronic acid
a-L-GulpNA b-L-GulpNA			44 1	40 1	[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1   onooda [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onooda
Alt	hex	ald	45	45	?1222h111112	altrose
b-D-Altp b-L-Altp a-L-Altf b-D-Altf a-L-Altp b-?-Altp			38 2 2 1 1 1	38 2 2 1 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodo [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodo [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooodoo [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodo 2 variants possible; use an icon →   oooodo
Rha-ol	hex	ol	44	44	h1122m211113	6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?)
L-Rha-ol ?-Rha-ol D-Rha-ol			33 8 3	33 8 3	[CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)   oooood 2 variants possible; use an icon →   oooood [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)   oooood
GulA	hex	ald	44	30	?2212A111110	guluronic acid
a-L-GulpA ?-L-Gul?A a-L-Gul?A b-L-GulpA			34 6 3 1	25 6 2 1	[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooooda 3 variants possible; use an icon →   ?oo??a 2 variants possible; use an icon →   ?oo??a [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooooda
4HOBz	nsu*		41	35	*7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O0110110	4-hydroxybenzoic acid (p-hydroxybenzoic)
4HOBz			41	35	[CH]1=[CH][C](O)=[CH][CH]=[C]1[C](=O)O   DDDODDa
3dlyxHep-ulosaric	hep	ket	40	32	A?d112A0021110	3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D)
a-D-3dlyxHepp-ulosaric ?-?-3dlyxHepp-ulosaric a-?-3dlyxHepp-ulosaric ?-D-3dlyxHepp-ulosaric b-D-3dlyxHepp-ulosaric ?-?-3dlyxHep?-ulosaric			15 8 7 6 3 1	9 6 7 6 3 1	[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodooda 2 variants possible; use an icon →   aodooda 2 variants possible; use an icon →   aodooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodooda 6 variants possible; use an icon →   a?do??a
Myricetin	nsu*		39	39	@myricetin~0000010100010001	3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O)
Myricetin			39	39	O[C]1=C(C2=C[C](O)=[C](O)[C](O)=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O   .DOxODODDDDDOOOD
Thre-ol	tet	ol	39	39	h12h2112	threitol
D-Thre-ol ?-Thre-ol L-Thre-ol			22 12 5	22 12 5	[CH2](O)[C@@H](O)[C@H](O)[CH2](O)   oooo 2 variants possible; use an icon →   oooo [CH2](O)[C@H](O)[C@@H](O)[CH2](O)   oooo
Subst3	*		39	35	@Subst3	alias: another substituent
dioxocyclobutylaminomethanol 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (-)-epicatechin 2,4-diaminobutanoic acid, DABA 4-azaheptane-1,7-diamine lipid A-core oleuropein aglycon core isomer POIA aglycon (+)-catechin (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol 10-hydroxyhastatoside aglycon 2-(4-fluorophenyl)ethanamine 2-(hydroxymethyl)acrylonitrile 2-hydroxy-methyl-propiononitrile 2-methyl-2-butenoic acid 2-[(carbamoylmethyl)amino]acetamide 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 3-hydroxy-3-phenylpropanoic acid 4-hydroxyphenyl-glycine 6R-menthiafolic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6S-menthiafolic acid gaudichaudioside C aglycone hexaarabinosyl motif (ID 31422) mussaenosidic acid aglycon oligoglucan secologanic acid derivative B < untitled 0 >				6 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES    SMILES NC1C(=O)C(=O){1}C1O  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1  SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O  SMILES N{4}CCC(N){1}C(=O)O  SMILES N{1}CCCNCCCN    SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O  SMILES C/C=C\1C{1}N[C@@H]1C(=O)O  SMILES O{3}[C@@H]1[C@@H](C2=CC={54}C(O){53}C(O)=C2)OC3=C({5}C(O)=C{7}C(O)={8}C3)C1  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)CC(=O){5}[C@]12O  SMILES N{1}CCc1ccc(F)cc1  SMILES C=C(C#N){1}CO  SMILES C{2}C(O)(C#N)C  SMILES C/C=C(C)/{1}C(=O)O  SMILES {1}NC(=O)C{2}NCC({3}N)=O  SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES O={1}C(C{3}C(O)C1=CC=CC=C1)O  SMILES N{2}C({1}C(=O)O)c1cc{6}c(O)cc1  SMILES C=C{6}[C@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)C[C@H](O)C[C@]12C    SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O    SMILES O{1}[C@H]1C(C=C)[C@H](C{7}C(O)=O)C(C(OC)=O)=CO1  SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1({6}C(N)=O)C(=O)O
GulN3NA	hex	ald	39	38	?2212A_2*N_3*N111110	2,3-diamino-2,3-dideoxyguluronic acid
a-L-GulpN3NA ?-L-GulpN3NA b-D-GulpN3NA			35 2 2	34 2 2	[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1   onnoda [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1   onnoda
C	nsu*		39	5	*OCO*/3=O	carbonic acid
C			39	5	[C](O)(O)=O   a
Aep	nsu*		38	32	*1OPCCN*3/3O/3=O022	2-amino-ethylphosphonic acid
Aep			38	32	[CH2](N)[CH2][1P](=O)(O)O   adn
6dAll	hex	ald	38	38	?2222m111113	6-deoxyallose
b-D-6dAllp a-D-6dAllp			33 5	33 5	[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd
Etg	di*	ol	38	31	hh22	ethylene glycol
Etg			38	31	[CH2](O)[CH2](O)   oo
GalN3NA	hex	ald	38	27	?2112A_2*N_3*N111110	2,3-diamino-2,3-dideoxygalacturonic acid
a-L-GalpN3NA a-D-GalpN3NA b-L-GalpN3NA b-D-GalpN3NA a-?-GalpN3NA			25 9 2 1 1	18 6 2 1 1	[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1   onnoda [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1   onnoda [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1   onnoda 2 variants possible; use an icon →   onnoda
Protopanaxatriol20s	nsu*		38	38	@20S-protopanaxatriol~221011201021102213303221033333	20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol)
Protopanaxatriol20s			38	38	O[C@H]1[C@@]([C@]([C@@](CC/C=C(C)C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O   ddoddodddddodddddddodddDDddddd
nucG	nsu*		37	37	a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1111200001	guanosine (G, bDRibf + 2-amino-6-hydroxypurine)
nucG			37	37	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1   xoodoNDDND
2,15,16HOPam	nsu	lip	37	37	*1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O0122222222222212	2,15,16-trihydroxy-hexadecanoic acid
?-2,15,16HOPam			37	37	[CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aoddddddddddddoo
C18={?}	mva*	lip	37	36	@C18{=}0????????????????3	octadecenoic acid
C18={?}			37	36	a?????????????????
Mar	mva*	lip	37	23	*OCCCCCCCCCCCCCCCCC/3=O02222222222222223	margaric acid (heptadecanoic acid)
Mar			37	23	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddd
Sph	nsu*	sph	36	36	*1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2	any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine)
Sph			36	36	<ANY>
But	mva*	lip	36	36	*OCCCC/3=O0223	butyric acid
But			36	36	[CH3][CH2][CH2][C](=O)O   addd
Glycyrrhetic	nsu*		36	36	@glycerrhetic~221012201001002201202223333330	enoxolone
Glycyrrhetic			36	36	[CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([CH3])5[CH2][CH2][C@]([CH3])([C](=O)O)[CH2][C@H]5/[C]4=[CH]/[C](=O)[C@@H]3[C@]([CH3])21   ddodddddddxDDdddddddddddddddda
All1N5NA	hex	ald	36	36	?2222A_1*N_5*N111110	1,5-diamino-1,5-deoxy-alluronic acid
b-D-Allf1N5NA			36	36	N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O   noodna
Sphd	nsu*	sph	35	35	*1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2	any 4E,8E-sphingadienine
Sphd			35	35	<ANY>
4HOBut	nsu*	lip	35	35	*1OCCCCO*4/3=O0222	4-hydroxybutanoic acid
4HOBut			35	35	[CH2](O)[CH2][CH2][C](=O)O   addo
Man1N	hex	ald	34	34	?1122h_1*N111112	1-amino-1-deoxymannose
a-D-Manp1N ?-D-Manp1N b-?-Manp1N b-D-Manp1N b-D-Man?1N			15 12 3 3 1	15 12 3 3 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1   nooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1   nooodo 2 variants possible; use an icon →   nooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1   nooodo 2 variants possible; use an icon →   noo??o
Bn	mva*		34	34	*OC(CC^ZCC^ZCC^Z$4)0111112	benzoic alcohol
Bn			34	34	[CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O   DDDDDDo
C15	mva*	lip	33	26	*OCCCCCCCCCCCCCCC/3=O022222222222223	pentadecanoic acid
C15			33	26	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddd
HEP	hep*	sug	33	23	QQQQQQQ	superclass: heptose
HEP			33	23	<ANY>
DDgalHep	hep*	ald	32	13	?21122h1111112	D-glycero-D-galacto-heptose
b-DDgalHepp a-DDgalHepp			28 4	10 4	[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodoo
2HOBeh	nsu	lip	32	32	*1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O0122222222222222222223	2-hydroxy-docosanoic acid
?-2HOBeh R-2HOBeh			27 5	27 5	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddddddddddd
6dxylHexN-4-ulo	hex	ald	32	32	?21U2m_2*N111013	2-amino-2,6-dideoxy-xylo-hexos-4-ulose
a-D-6dxylHexpN-4-ulo b-D-6dxylHexpN-4-ulo ?-D-6dxylHexpN-4-ulo a-L-6dxylHexpN-4-ulo			16 14 1 1	16 14 1 1	[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1   onoxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1   onoxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1   onoxdd [CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1   onoxdd
PmN2	nsu*	pep	32	22	A2ddd2A_2*N_6*N0122210	diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
PmN2			32	22	[C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O   andddna
Xul	pen	ket	32	21	h?12h20112	threo-pent-2-ulose (xylulose)
b-D-Xulf a-D-Xulf b-L-Xulf ?-L-Xul? b-?-Xulf ?-D-Xulf a-L-Xul? ?-D-Xul?			16 5 3 2 2 2 1 1	11 5 2 2 1 1 1 1	[CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O   ooood [CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O   ooood [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O   ooood 2 variants possible; use an icon →   o?oo? 2 variants possible; use an icon →   ooood [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O   ooood [CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O   o?oo? 2 variants possible; use an icon →   o?oo?
9b1SphdC19	nsu*	sph	32	31	*1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233	(4E,8E)-9-methyl-4,8-sphingadienine-C18
9b1SphdC19			32	31	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O   onoDDddDDdddddddddd
2,5anhMan	hex	ald	31	31	A1122h_2-5111112	2,5-anhydromannose
D-2,5anhMana ?-D-2,5anhMan? ?-?-2,5anhMan? ?-2,5anhMana			16 10 4 1	16 10 4 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O   Axooxo 2 variants possible; use an icon →   ?xo?xo 4 variants possible; use an icon →   ?xo?xo 2 variants possible; use an icon →   Axooxo
Rhon	oct	ald	31	26	?d112m_3*NC/2C12111333	3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine)
a-L-Rhonp ?-D-Rhonp a-D-Rhonp			29 1 1	24 1 1	[CH3][C@H](O1)[C@@H](O)[C@@H](N([CH3])[CH3])[CH2][C@H](O)1   odnodddd [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1   odnodddd [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1   odnodddd
Gro-al	tri	opn	31	31	o2h112	glyceraldehyde
?-Gro-al D-Gro-al L-Gro-al			28 2 1	28 2 1	[CH2](O)[CH](O)[CH]=O   Aoo [CH2](O)[C@@H](O)[CH]=O   Aoo [CH2](O)[C@H](O)[CH]=O   Aoo
Lin	mva*	lip	31	21	*OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/022222221121122223	linoleic acid (cis,cis-9,12-octadecadienoic acid)
Lin			31	21	[CH3][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdDDddddd
3oxoMyr	mva*	lip	30	23	*OCCCCCCCCCCCCCC/5=O/3=O02022222222223	3-oxo-tetradecanoic acid
3oxoMyr			30	23	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O   addddddddddddd
1,4dxylHex	hex	ald	30	30	d21d2h211212	1,4-dideoxy-xylo-hexose
b-D-1,4dxylHexp ?-D-1,4dxylHexp			26 4	26 4	[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1   dooddo [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1   dooddo
3HOC13	nsu	lip	30	10	*1OCCC^XCCCCCCCCCC/5O*3/3=O0212222222223	3-hydroxy-tridecanoic acid
R-3HOC13 ?-3HOC13			22 8	6 4	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddd
GlcN-onic	hex	opn	29	29	A2122h_2*N011112	2-amino-2-deoxygluconic acid
?-GlcN-onic D-GlcN-onic			24 5	24 5	2 variants possible; use an icon →   anoooo [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O   anoooo
Vac	mva*	lip	29	29	*OCCCCCCCCCCC=^XCCCCCCC/3=O022222222211222223	vaccenic acid (11-octadecenoic acid)
Vac			29	29	[CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddDDdddddd
nucC	nsu*		29	29	a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O111120011	cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one)
nucC			29	29	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1   xoodoxNDD
18HOOle	nsu*	lip	28	19	*1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O022222221122222222	18-hydroxy-cis-9-octadecenoic acid
18HOOle			28	19	[CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdddddddo
17HOSte	nsu	lip	28	26	*1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O022222222222222213	17-hydroxy-stearic acid
?-17HOSte S-17HOSte R-17HOSte			21 4 3	20 3 3	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddod [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddod [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddod
2,5anhMan-ol	hex	ol	28	28	h1122h_2-5211112	2,5-anhydromannitol
D-2,5anhMan-ol ?-2,5anhMan-ol L-2,5anhMan-ol			24 3 1	24 3 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O)   oxooxo 2 variants possible; use an icon →   oxooxo [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O)   oxooxo
Crt	mva*	lip	28	25	*OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222223	cerotic acid (hexacosanoic acid)
Crt			28	25	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddddddddd
1dOli	hex	ald	28	28	dd122m221113	1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
b-D-1dOlip			28	28	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   ddoodd
Yer	oct*	ald	27	25	?2d12m_4*1C^SC/2O*211201313	3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A)
a-Yerp b-Yerp a-Yer? b-Yer?			13 10 3 1	12 10 2 1	[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   oodxddod [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   oodxddod [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   ?odx?dod [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   ?odx?dod
3HOiC15	nsu	lip	27	24	*1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O021222222222133	3-hydroxy-iso-pentadecanoic acid
R-3HOiC15 ?-3HOiC15			15 12	13 11	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddd
Asp	nsu	pep	26	26	A2dA_2*N0120	aspartic acid
D-Asp ?-Asp L-Asp			15 6 5	15 6 5	[C](=O)(O)[CH2][C@@H](N)[C](=O)O   anda [C](=O)(O)[CH2][CH](N)[C](=O)O   anda [C](=O)(O)[CH2][C@H](N)[C](=O)O   anda
Hex	hex	sug	26	15		alias: hexose
?-?-Hexp a-D-Hexp ?-D-Hex a-?-Hexp ?-?-Hex			16 3 3 2 2	8 2 1 2 2	??????    ??????    ??????    ??????    ??????
3HOiC13	nsu	lip	26	14	*1OCCC^XCCCCCCCCC/13C/5O*3/3=O0212222222133	3-hydroxy-iso-tridecanoic acid
?-3HOiC13			26	14	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddd
Caryose	non*	ald	26	6	?1d61215m112011103	4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose
b-Caryosep b-Caryose? ?-Caryose?			22 3 1	4 1 1	[CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1   oododoood [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1   ?odo?oood 2 variants possible; use an icon →   ?odo?oood
AltA	hex	ald	26	26	?1222A111110	altruronic acid
b-D-AltpA a-L-AltpA			20 6	20 6	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooooda [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooda
AltNA	hex	ald	26	19	?1222A_2*N111110	2-amino-2-deoxyaltruronic acid
a-L-AltpNA b-L-AltpNA ?-L-AltpNA			24 1 1	17 1 1	[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onooda [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onooda [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onooda
Caryophyllose	dod*	ald	25	18	?2d21d222m_4*1C^RC/2O*2112012111313	3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose
a-Caryophyllosep b-Caryophyllosep ?-Caryophyllosep ?-Caryophyllose? Caryophyllosea			19 2 2 1 1	13 2 2 1 1	[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   oodoodoooddd [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   oodoodoooddd [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1   oodoodoooddd 2 variants possible; use an icon →   ?odoodoood?d [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O   Aodoodooodod
1dEry-ol	tet	ol	25	25	m22h3112	1-deoxyerythritol
?-1dEry-ol L-1dEry-ol D-1dEry-ol			15 5 5	15 5 5	2 variants possible; use an icon →   dooo [CH2](O)[C@H](O)[C@H](O)[CH3]   dooo [CH2](O)[C@@H](O)[C@@H](O)[CH3]   dooo
Kdo8N	oct*	ket	24	24	A?d1122h_8*N00211112	8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid
a-Kdop8N a-Kdo?8N ?-Kdop8N ?-Kdo?8N			20 2 1 1	20 2 1 1	[CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodoodon 2 variants possible; use an icon →   a?do??on [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodoodon 3 variants possible; use an icon →   a?do??on
3HOHxo	nsu	lip	24	24	*1OCCC^XCCC/5O*3/3=O021223	3-hydroxy-hexanoic acid
?-3HOHxo			24	24	[CH3][CH2][CH2][CH](O)[CH2][C](=O)O   adoddd
IdoA	hex	ald	24	24	?1212A111110	iduronic acid
a-L-IdopA ?-?-Ido?A a-?-IdopA a-D-IdopA ?-?-IdopA			19 2 1 1 1	19 2 1 1 1	[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooda 4 variants possible; use an icon →   ?oo??a 2 variants possible; use an icon →   ooooda [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooda 2 variants possible; use an icon →   ooooda
2HOSuc	nsu		24	23	*1OCC^XCCO*4/6=O/4O*2/3=O0120	malic acid (2-hydroxysuccinic acid)
?-2HOSuc S-2HOSuc R-2HOSuc			12 6 6	12 6 5	[C](=O)(O)[CH2][CH](O)[C](=O)(O)   aoda [C](=O)(O)[CH2][C@H](O)[C](=O)(O)   aoda [C](=O)(O)[CH2][C@@H](O)[C](=O)(O)   aoda
Tyr	nsu	pep	24	24	A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O012011011	tyrosine
?-Tyr D-Tyr L-Tyr			12 8 4	12 8 4	[CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O   andDDDODD [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O   andDDDODD [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O   andDDDODD
nucdT	nsu*		24	24	ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1211200013	deoxythymidine (dT, bD2dRibf + 5-methyluracil)
nucdT			24	24	[CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1   xdodoNNDDd
nucA	nsu*		24	24	a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1111210001	adenosine (A, bDRibf + 6-aminopurine)
nucA			24	24	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1   xoodoDDDND
1dAll	hex	ald	24	24	d2222h211112	1-deoxy-allose
b-D-1dAllp			24	24	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   dooodo
iC15	mva*	lip	24	24	*OCCCCCCCCCCCCCC/15C/3=O022222222222133	iso-pentadecanoic acid
iC15			24	24	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddd
3HOOco	nsu	lip	23	23	*1OCCC^XCCCCC/5O*3/3=O02122223	3-hydroxy-octanoic acid
?-3HOOco			23	23	[CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddd
Udo	mva*	lip	23	14	*OCCCCCCCCCCC/3=O02222222223	undecanoic acid
Udo			23	14	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddd
Pau4CHe	oct	ald	23	23	?d112m_4*1CC/2O*212101313	2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown)
a-L-Paup4CHe			23	23	[CH3][CH](O)[C@@]1(O)[C@H]([CH2])O[C@@H](O)[CH2][C@@H]1O   odooddod
3,6anhGal	hex	ald	23	13	?2112h_3-6111112	3,6-anhydro-galactose
a-L-3,6anhGalp b-D-3,6anhGalp ?-L-3,6anhGalp			20 2 1	10 2 1	O[C@H]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O   ooxodx O[C@H]1[C@@H]([C@@H]2[C@H]([C@@H]([CH2]O2)O1)O)O   ooxodx O[CH]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O   ooxodx
HEX	hex*	sug	23	9	QQQQQQ	superclass: hexose
HEX			23	9	<ANY>
Lyx	pen	ald	23	15	?112h11112	lyxose
a-D-Lyxp b-D-Lyxp a-L-Lyxp			11 8 4	10 5 4	[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooood [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooood [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   ooood
RhaN3N	hex	ald	22	22	?1122m_2*N_3*N111113	2,3-diamino-2,3,6-trideoxymannose
b-L-RhapN3N ?-L-RhapN3N b-D-RhapN3N			20 1 1	20 1 1	[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@@H](O)1   onnodd [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1   onnodd [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1   onnodd
Val	nsu	pep	22	8	A2dm_2*N_3*C01133	valine
L-Val ?-Val			19 3	5 3	[CH3][CH]([CH3])[C@H](N)[C](=O)O   anddd [CH3][CH]([CH3])[CH](N)[C](=O)O   anddd
dPam	mva*	lip	22	22	*OCCCCCCCCC=^XCCCCCCC/3=O0222222211222123	palmitoleic acid (hexadecenoic acid)
dPam			22	22	[CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdddddd
phSph	nsu*	sph	22	22	*1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2	any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol)
phSph			22	22	<ANY>
cVac	mva*	lip	21	21	*OCCCCCCCCCCC=^ZCCCCCCC/3=O022222222211222223	cis-vaccenic (cis-11-octadecenoic) acid
cVac			21	21	[CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddDDdddddd
Und	mva*	alk	21	21	*OCCCCCCCCCCC22222222223	undecanol
Und			21	21	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   odddddddddd
2HOC16={t3}	nsu	lip	21	21	*1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O0111222222222223	2-hydroxy-trans-3-hexadecenoic acid
R-2HOC16={t3} ?-2HOC16={t3}			14 7	14 7	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O   aoDDdddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O   aoDDdddddddddddd
DL3,9dgalNon5N7N-ulosonic	non*	ket	21	21	A?d12212m_5*N_7*N002111113	5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid
a-DL3,9dgalNonp5N7N-ulosonic b-DL3,9dgalNon?5N7N-ulosonic ?-DL3,9dgalNon?5N7N-ulosonic a-DL3,9dgalNon?5N7N-ulosonic b-DL3,9dgalNonp5N7N-ulosonic ?-DL3,9dgalNonp5N7N-ulosonic			9 4 3 2 2 1	9 4 3 2 2 1	[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   a?don?nod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   a?don?nod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   a?don?nod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod
Lig	mva*	lip	21	21	*OCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222223	lignoceric acid (tetracosanoic acid)
Lig			21	21	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddddddd
iPam	mva*	lip	20	14	*OCCCCCCCCCCCCCCC/16C/3=O0222222222222133	isopalmitic acid
iPam			20	14	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddd
F	mva*		20	3	*F	fluorine
F			20	3	[1FH]   a
Solanidine	nsu*		20	20	@solanidine~221201211022012113313122123	solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif
Solanidine			20	20	O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])CC[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1   ddodDDddddddddddddddddddddd
aLnn	mva*	lip	20	13	*OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/022222221121121123	(9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid)
aLnn			20	13	[CH3][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdDDdDDdd
C18={t9}	mva*	lip	19	17	*OCCCCCCCCC=^ECCCCCCCCC/3=O/022222221122222223	trans-9-octadecenoic acid
C18={t9}			19	17	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdddddddd
Dod	mva*	alk	19	19	*OCCCCCCCCCCCC222222222223	dodecanol
Dod			19	19	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddddddd
Sal	nsu*		19	19	*7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O0011110	2-hydroxybenzoic acid (salicylic acid)
Sal			19	19	[CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O   DODDDDa
iVl	mva*	lip	19	19	*OCCCC/5C/3=O02133	isovaleric acid
iVl			19	19	[CH3][CH]([CH3])[CH2][C](=O)O   adddd
15,16HOPam	nsu	lip	19	19	*1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O0222222222222212	15,16-dihydroxy-hexadecanoic acid
?-15,16HOPam			19	19	[CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddoo
GlcN6N	hex	ald	19	16	?2122h_2*N_6*N111112	2,6-diamino-2,6-dideoxyglucose
a-D-GlcpN6N			19	16	[CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodn
6dTalN	hex	ald	18	18	?1112m_2*N111113	2-amino-2,6-dideoxytalose (pneumosamine if D)
a-L-6dTalpN a-L-6dTal?N b-L-6dTalpN			14 2 2	14 2 2	[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodd 2 variants possible; use an icon →   ?no??d [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodd
Mur-lactam	non*	ald	18	13	?2122h_2*N_3*OC^RCO/4=O/3C_2-8111112103	2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam)
b-Murp-lactam			18	13	[CH3][C@H]1O[C@H]2[C@H](O)[C@@H]([CH2]O)O[C@@H](O)[C@@H]2N[C]1=O   onxododad
Ery-onic	tet	opn	18	18	A22h0112	erythronic acid
D-Ery-onic L-Ery-onic ?-Ery-onic			11 4 3	11 4 3	[CH2](O)[C@@H](O)[C@@H](O)[C](=O)O   aooo [CH2](O)[C@H](O)[C@H](O)[C](=O)O   aooo 2 variants possible; use an icon →   aooo
6dGul	hex	ald	18	16	?2212m111113	6-deoxygulose
b-D-6dGulp ?-?-6dGulp b-D-6dGul? ?-D-6dGulp a-D-6dGulp			9 3 3 2 1	8 2 3 2 1	[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd 2 variants possible; use an icon →   oooodd 2 variants possible; use an icon →   ?oo??d [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd
DLglcHep	hep*	ald	18	18	?12112h1111112	D-glycero-L-gluco-heptose
a-DLglcHepp b-DLglcHepp ?-DLglcHepp ?-DLglcHep?			10 6 1 1	10 6 1 1	[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodoo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodoo [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodoo 3 variants possible; use an icon →   ?oo??oo
Hm	nsu*		18	2	*OCO*2	hydroxymethyl substituent (formic acetal
Hm			18	2	O[CH2]O   A
2HOCrt	nsu	lip	18	17	*1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222222222223	2-hydroxy-hexacosanoic acid
?-2HOCrt			18	17	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddddddddddddddd
4dthrHex4enNA	hex	ald	18	18	?12eEA_2*N111100	2-amino-2,4-dideoxy-threo-hex-4-enuronic acid
b-L-4dthrHexp4enNA a-D-4dthrHexp4enNA b-D-4dthrHexp4enNA b-D-4dthrHex?4enNA ?-?-4dthrHexp4enNA			11 3 2 1 1	11 3 2 1 1	[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1   onoDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1   onoDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1   onoDDa [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1   ?noD?a 2 variants possible; use an icon →   onoDDa
Bu	mva*	alk	18	18	*OCCCC2223	butanol
Bu			18	18	[CH3][CH2][CH2][CH2]O   oddd
C16={?,?}	mva*	lip	17	15	@C16{=,=}0??????????????3	hexadecadienoic acid
C16={?,?}			17	15	a???????????????
Oc	mva*	alk	17	17	*OCCCCCCCC22222223	octanol
Oc			17	17	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddd
Hyp	nsu	pep	17	7	A2dxh_2-5*N*01212	hydroxyproline (two isomers)
L-Hyp ?-Hyp			13 4	3 4	[CH2]1[CH](O)[CH2][C@H](N1)[C](=O)(O)   andox [CH2]1[CH](O)[CH2][CH](N1)[C](=O)(O)   andox
All	hex	ald	17	16	?2222h111112	allose
b-D-Allp a-L-Allp a-D-Allp b-?-Allp			12 2 2 1	12 1 2 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodo [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodo 2 variants possible; use an icon →   oooodo
Glc3NA	hex	ald	17	10	?2122A_3*N111110	3-amino-3-deoxyglucuronic acid
b-D-Glcp3NA			17	10	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1   oonoda
3HO2,3MePro-5-oxo	nsu		16	16	AaXdA-2x_2-5*N*_2*C_3*C0002033	3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown)
?-3HO2,3MePro-5-oxo			16	16	[C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O)   anodNdd
3HOiVl	nsu*	lip	16	16	*1OCCCC/5C/5O*3/3=O02033	3-hydroxy-isovaleric acid
3HOiVl			16	16	[CH3][C]([CH3])(O)[CH2][C](=O)O   adodd
6daltHep	hep	ald	16	15	?1222dh1111122	6-deoxy-altro-heptose
a-D-6daltHepp b-D-6daltHepf			13 3	12 3	[CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooddo [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooododo
4daraHex	hex	ald	16	10	?12d2h111212	4-deoxy-arabino-hexose
b-D-4daraHexp a-D-4daraHexp			14 2	9 2	[CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1   oooddo [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1   oooddo
Man-onic	hex	opn	16	16	A1122h011112	mannonic acid
D-Man-onic			16	16	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O   aooooo
Asc	hex*	ald	16	15	?2d11m112113	3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt
a-Ascp a-Asc? ?-Asc? a-Ascf ?-Ascp			10 3 1 1 1	9 3 1 1 1	[CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1   oododd 2 variants possible; use an icon →   ?od??d 2 variants possible; use an icon →   ?od??d [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1   ooddod [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1   oododd
4eLeg	non*	ket	15	15	A?d11122m_5*N_7*N002111113	4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic)
a-4eLegp a-4eLeg? ?-4eLegp b-4eLeg? ?-4eLeg? b-4eLegp			8 2 2 1 1 1	8 2 2 1 1 1	[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   a?don?nod 2 variants possible; use an icon →   a?don?nod [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod
aiC15	mva	lip	15	10	*OCCCCCCCCCCCC^XCC/14C/3=O022222222221233	anteiso-pentadecanoic acid
?-aiC15			15	10	[CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddd
phSphC20	nsu*	sph	14	14	*1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*221112222222222222223	icosaphytosphingosine
phSphC20			14	14	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O   onoodddddddddddddddd
17HOLin	mva	lip	14	14	*OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/022222221121122213	17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid)
?-17HOLin R-17HOLin			12 2	12 2	[CH3][CH](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdDDdddod [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdDDdddod
6dgulHep	hep	ald	14	10	?2212dh1111122	6-deoxy-gulo-heptose
a-L-6dgulHepp ?-L-6dgulHep? a-L-6dgulHepf			12 1 1	9 1 1	[CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooooddo 3 variants possible; use an icon →   ?oo??do [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1   ooododo
RhaN	hex	ald	14	13	?1122m_2*N111113	2-amino-2,6-dideoxymannose
a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N			8 3 2 1	8 3 1 1	[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodd [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodd [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onoodd 3 variants possible; use an icon →   ?no??d
Cys	nsu	pep	14	14	A2h_2*N_3*S012	cysteine
L-Cys ?-Cys			10 4	10 4	[CH2](S)[C@H](N)[C](=O)O   anh [CH2](S)[CH](N)[C](=O)O   anh
FucN-ol	hex	ol	14	14	h2112m_2*N211113	2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively)
D-FucN-ol L-FucN-ol ?-FucN-ol			8 5 1	8 5 1	[CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O)   onoood [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O)   onoood 2 variants possible; use an icon →   onoood
Oli3N	hex	ald	13	7	?d121m_3*N121113	3-amino-2,3,6-trideoxy-arabino-hexose (3-amino-olivose, acosamine when L)
b-D-Olip3N b-L-Olip3N			7 6	4 3	[CH3][C@@H](O1)[C@@H](O)[C@H](N)[CH2][C@H](O)1   odnodd [CH3][C@H](O1)[C@H](O)[C@@H](N)[CH2][C@@H](O)1   odnodd
Dce	mva*	lip	13	13	*OCCCCCCCCC=C0222222212	dec-9-enoic acid
Dce			13	13	[CH2]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDD
2dmyoIno3N	nsu	ino	13	13	1d1212_3*N121111	2,3-dideoxy-3-amino-myo-inositol
D-2dmyoIno3N ?-2dmyoIno3N			8 5	8 5	[C@@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[CH2][C@@H](O)1   odnooo 2 variants possible; use an icon →   odnooo
cdPam	mva*	lip	13	12	*OCCCCCCCCC=^ZCCCCCCC/3=O0222222211222223	cis-palmitoleic (hexadecenoic) acid
cdPam			13	12	[CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdddddd
aiMar	mva	lip	13	7	*OCCCCCCCCCCCCCCC^XCC/16C/3=O02222222222221233	anteiso-heptadecanoic acid
?-aiMar			13	7	[CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddd
C12={5}	mva*	lip	13	12	*OCCCCC=^XCCCCCCC/3=O022211222223	dodec-5-enoic acid
C12={5}			13	12	[CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDdddddd
15HOPam	nsu	lip	13	13	*1OCCCCCCCCCCCCCCCC/17O*15/3=O0222222222222213	15-hydroxy-hexadecanoic acid
?-15HOPam			13	13	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddod
Rha3N	hex	ald	13	13	?1122m_3*N111113	3-amino-3,6-dideoxymannose (mycosamine if D)
b-D-Rhap3N			13	13	[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@H](O)1   oonodd
nucT	nsu*		13	13	a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1111200013	thymidine (T, bDRibf + 5-methyluracil)
nucT			13	13	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1   xoodoNNDDd
2,5anhTal	hex	ald	13	13	A1112h_2-5111112	2,5-anhydrotalose
D-2,5anhTala ?-2,5anhTala			11 2	11 2	[CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O   Axooxo 2 variants possible; use an icon →   Axooxo
Beh	mva*	lip	13	12	*OCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222223	behenic acid (docosanoic)
Beh			13	12	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddddd
iGln	nsu	pep	13	10	Add2A_4*N_5*N02210	isoglutamine
D-iGln ?-iGln			11 2	8 2	[C](=O)(N)[C@@H](N)[CH2][CH2][C](=O)O   addnn [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O   addnn
1dAra	pen	ald	13	13	d122h21112	1-deoxy-arabinose
a-L-1dArap b-L-1dArap			9 4	9 4	[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   doood [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   doood
Kdo-ol	oct*	ol	13	13	Axd1122h01211212	3-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers)
Kdo-ol			13	13	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][CH](O)[C](=O)(O)   aodooooo
C14={7}	mva*	lip	13	12	*OCCCCCCC=^XCCCCCCC/3=O02222211222223	tetradec-7-enoic acid
C14={7}			13	12	[CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddDDdddddd
Phthi	mva*	lip	12	3	*OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O001121222222222222222223333	+C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid)
Phthi			12	3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O   aDDdddddddddddddddddddddddd
13HOBeh	nsu	lip	12	12	*1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O0222222222221222222223	13-hydroxy-docosanoic acid
?-13HOBeh S-13HOBeh			8 4	8 4	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddoddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddoddddddddd
GalN-ol	hex	ol	12	12	h2112h_2*N211112	2-amino-2-deoxygalactitol
D-GalN-ol ?-GalN-ol			11 1	11 1	[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O)   onoooo 2 variants possible; use an icon →   onoooo
2b14b1Pam	mva*	lip	12	5	*OCC^XCC^XCCCCCCCCCC/6C/4C/3=O0121222222222333	2,4-dimethyl-tetradecanoic acid
2b14b1Pam			12	5	[CH3][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O   addddddddddddddd
4deryHex4enA	hex	ald	12	12	?22eEA111100	4-deoxy-erythro-hex-4-enuronic acid
a-L-4deryHexp4enA a-?-4deryHexp4enA			7 5	7 5	[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1   oooDDa 2 variants possible; use an icon →   oooDDa
chiroIno	nsu	ino	12	12	112122111111	chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol)
D-chiroIno ?-chiroIno			11 1	11 1	[C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooooo 2 variants possible; use an icon →   oooooo
3HOiMyr	nsu	lip	12	6	*1OCCC^XCCCCCCCCCC/14C/5O*3/3=O02122222222133	3-hydroxy-iso-tetradecanoic acid
?-3HOiMyr R-3HOiMyr			10 2	5 1	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddd [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddd
Boi	hex	ald	12	12	?d212m121113	2,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose
b-D-Boip a-L-Boip			9 3	9 3	[CH3][C@@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd [CH3][C@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   odoodd
3HOMar	nsu	lip	12	10	*1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O02122222222222223	3-hydroxy-heptadecanoic acid
?-3HOMar R-3HOMar			11 1	9 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddddddd
3,4HOBut	nsu	lip	12	12	*1OCCC^XCO*4/5O*3/3=O0212	3,4-dihydroxybutanoic acid
?-3,4HOBut S-3,4HOBut R-3,4HOBut			10 1 1	10 1 1	[CH2](O)[CH](O)[CH2][C](=O)O   adoo [CH2](O)[C@H](O)[CH2][C](=O)O   adoo [CH2](O)[C@@H](O)[CH2][C](=O)O   adoo
Ach	mva*	lip	11	11	*OCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222223	arachidic acid (icosanoic acid)
Ach			11	11	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddd
S6Qui	hex	ald	11	11	?2122m_6*SO/2=O/2=O111112	6-sulphoquinovose (with C-S bond)
a-D-S6Quip a-D-S6Qui? b-D-S6Quip			6 3 2	6 3 2	[CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodx 2 variants possible; use an icon →   ?oo??x [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodx
3HOPro	nsu*	lip	11	9	*1OCCCO*3/3=O022	beta-lactic acid (3-hydroxypropanoic acid)
3HOPro			11	9	[CH2](O)[CH2][C](=O)O   ado
Dec	mva*	alk	11	11	*OCCCCCCCCCC2222222223	decanol
Dec			11	11	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddddd
9HObDco	nsu	lip	11	11	*1OCCCCCCCC^XC/11O*9/?C0????????2	branched 9-hydroxy-decanoic acid
?-9HObDco			11	11	adddddddod
SRSphnC18	nsu*	sph	11	11	*1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223	SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol)
SRSphnC18			11	11	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@@H](N)[CH2]O   onoddddddddddddddd
2,3HOBz	nsu*		11	9	*7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O0001110	2,3-dihydroxybenzoic acid
2,3HOBz			11	9	[CH]1=[CH][CH]=[C](O)[C](O)=[C]1[C](=O)O   DOODDDa
6dribHex-3-ulo	hex	ald	11	11	?2U22m110113	6-deoxy-ribo-hexos-3-ulose
a-D-6dribHexp-3-ulo b-L-6dribHexp-3-ulo			6 5	6 5	[CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1   ooxodd [CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1   ooxodd
3HOC15	nsu	lip	11	11	*1OCCC^XCCCCCCCCCCCC/5O*3/3=O021222222222223	3-hydroxy-pentadecanoic acid
R-3HOC15 ?-3HOC15			8 3	8 3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddd
Thre-onic	tet	opn	11	11	A12h0112	threonic acid
?-Thre-onic L-Thre-onic D-Thre-onic			5 4 2	5 4 2	2 variants possible; use an icon →   aooo [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O)   aooo [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O)   aooo
Prcat	nsu*		11	9	*7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O0100110	3,4-dihydroxybenzoic acid (protocatechuic acid)
Prcat			11	9	[CH]1=[CH][C](O)=[C](O)[CH]=[C]1[C](=O)O   DDOODDa
SphC18	nsu*	sph	10	10	*1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2211112222222222223	sphingosine
SphC18			10	10	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O   onoDDddddddddddddd
4,7anhKdo	oct*	ket	10	10	A?d1122h_4-700211112	4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
?-4,7anhKdo? 4,7anhKdoa			6 4	6 4	3 variants possible; use an icon →   a?dx??xo [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)   axdxooxo
Leu	nsu	pep	10	6	A2ddm_2*N_4*C012133	leucine
L-Leu D-Leu			6 4	4 2	[CH3][CH]([CH3])[CH2][C@H](N)[C](=O)O   andddd [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O   andddd
3HOC14={c4}	nsu	lip	10	10	*1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O02122222222223	3-hydroxy-tetradec-4Z-enoic acid
R-3HOC14={c4} ?-3HOC14={c4}			9 1	9 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[CH2][C](=O)O   adoDDddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O   adoDDddddddddd
17HOBeh	nsu	lip	10	10	*1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O0222222222222222122223	17-hydroxy-docosanoic acid
?-17HOBeh			10	10	[CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddoddddd
10b1C19	mva	lip	10	9	*OCCCCCCCCCC^XCCCCCCCC/12C/3=O0222222221222222233	tuberculostearic acid (10-methyl-octadecanoic acid)
?-10b1C19 R-10b1C19			9 1	8 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddd
DDHep	hep*	sug	10	9		alias: DD-heptose
a-DDHepp			10	9	???????
Erwiniose	dec*	ald	10	9	?2d21d2m_4*1C^RC/2O*21120121313	3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose
b-Erwiniose? a-Erwiniose?			8 2	8 1	[CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   ?odo?dodod [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   ?odoodod?d
Sed	hep	ket	10	7	h?1222h2011112	altro-hept-2-ulose (sedoheptulose)
b-D-Sedf ?-D-Sed?			9 1	6 1	[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)   oooodoo 3 variants possible; use an icon →   o?oo??o
Rha3CMe	hep	ald	10	7	?1522m_3*C1101133	3-C-methylrhamnose (evalose)
b-D-Rhap3CMe a-L-Rhap3CMe b-?-Rhap3CMe			5 3 2	3 3 1	[CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1   ooooddd [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1   ooooddd 2 variants possible; use an icon →   ooooddd
3HOMon	nsu	lip	10	10	*1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222222222223	3-hydroxy-octacosanoic acid
?-3HOMon			10	10	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddddddddddddddddd
AllN	hex	ald	9	7	?2222h_2*N111112	2-amino-2-deoxyallose
a-D-AllpN b-D-AllpN			5 4	5 2	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodo
3,5HOHex	nsu*	lip	9	9	*1OCCC^XCC^XC/7O*5/5O*3/3=O021213	3,5-dihydroxyhexanoic acid
3,5HOHex			9	9	[CH3][CH](O)[CH2][CH](O)[CH2][C](=O)O   adodod
Pro	nsu	pep	9	4	A2ddh_2-5*N*01222	proline
L-Pro ?-Pro			8 1	3 1	[CH2]1[CH2][CH2][C@H](N1)[C](=O)(O)   anddx [CH2]1[CH2][CH2][CH](N1)[C](=O)(O)   anddx
3HOCrt	nsu	lip	9	9	*1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222222222223	3-hydroxy-hexacosanoic acid
?-3HOCrt			9	9	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddddddddddddddd
3deryPen	pen	ald	9	9	?2d2h11212	3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl)
b-D-3deryPenf			9	9	[CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1   ooddo
Gln	nsu	pep	9	8	A2ddA_2*N_5*N01220	glutamine
D-Gln ?-Gln			6 3	6 2	[C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O   anddN [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O   anddN
Iva	nsu	pep	9	2	A2dm_2*N_2*C00233	isovaline (a-methyl-aminobutyric acid)
D-Iva L-Iva			5 4	2 2	[CH3][CH2][C]([CH3])(N)[C](=O)O   anddd [CH3][CH2][C]([CH3])(N)[C](=O)O   anddd
iYer	oct*	ald	9	9	?2d12m_4*1C^RC/2O*211201313	3,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B)
a-iYerp b-iYerp			6 3	6 3	[CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   oodxddod [CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   oodxddod
2,7anhKdo	oct*	ket	9	9	A?d1122h_2-700211112	2,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
?-2,7anhKdo? a-2,7anhKdof a-2,7anhKdo?			5 3 1	5 3 1	2 variants possible; use an icon →   axdo??xo [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@]21[C](=O)(O)   axdodoxo 2 variants possible; use an icon →   axdo??xo
6dAltN4N	hex	ald	9	9	?1222m_2*N_4*N111113	2,4-diamino-2,4,6-trideoxyaltrose
a-D-6dAltpN4N b-L-6dAltpN4N b-L-6dAlt?N4N ?-L-6dAltpN4N			4 3 1 1	4 3 1 1	[CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1   onondd [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   onondd [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   ?non?d [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1   onondd
AceA	hex*	ald	9	9	?161m_3*CO/2=O110130	3C-carboxy-5-deoxy-L-xylofuranose (aceric acid)
b-AcefA ?-AcefA			6 3	6 3	[CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[C@@H](O)1   ooodda [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[CH](O)1   ooodda
Subst4	*		9	9	@Subst4	alias: another substituent
2,4-diaminobutanoic acid, DABA (-)-epicatechin 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 3-chloro-4-hydroxyphenyl-L-glycine 3-[2-(2-ethoxyethoxy)ethoxy]prop-1-yne linker-peptidoglycan (ID 31425) < untitled 0 >				4 1 1 1 1 1 1	SMILES N{4}CCC(N){1}C(=O)O  SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1  SMILES N{2}[C@H]({1}C(=O)O)c1ccc(O)c(Cl)c1  SMILES C#CCOCCOCCOC{1}C    SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1{6}C(N)=O
SRCetLys	nsu*	pep	9	9	A1dddh_2*N_6*NC^RCO/4=O/3C012222013	(2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys)
SRCetLys			9	9	[CH2](N)[CH2][CH2][CH2][C@H](N[C@H]([CH3])[C](=O)O)[C](=O)O   andddnaxd
Gul	hex	ald	9	9	?2212h111112	gulose
a-L-Gulp ?-D-Gulp a-D-Gulp b-L-Gulp			5 2 1 1	5 2 1 1	[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodo [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodo
GalN3N4NA	hex	ald	8	8	?2112A_2*N_3*N_4*N111110	2,3,4-triamino-2,3,4-trideoxygalacturonic acid
a-L-GalpN3N4NA			8	8	[C](=O)(O)[C@H](O1)[C@@H](N)[C@@H](N)[C@H](N)[C@H](O)1   onnnda
2HOC15	nsu	lip	8	8	*1OCC^XCCCCCCCCCCCCC/4O*3/3=O012222222222223	2-hydroxy-pentadecanoic acid
R-2HOC15 ?-2HOC15			7 1	7 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aoddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aoddddddddddddd
2HOAch	nsu	lip	8	8	*1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222223	2-hydroxy-icosanoic acid
?-2HOAch			8	8	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aodddddddddddddddddd
C13	mva*	lip	8	6	*OCCCCCCCCCCCCC/3=O0222222222223	tridecanoic acid
C13			8	6	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddd
Tal	hex	ald	8	8	?1112h111112	talose
a-L-Talp a-D-Talp a-?-Talp			4 2 2	4 2 2	[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodo 2 variants possible; use an icon →   oooodo
XylN-onic	pen	opn	8	8	A212h_2*N01112	2-amino-2-deoxy-xylonic acid
L-XylN-onic			8	8	N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O   anooo
Ile	nsu	pep	8	8	A2ddm_2*N_3*C011233	isoleucine
L-Ile D-Ile ?-Ile			5 2 1	5 2 1	[CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O   andddd [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O   andddd 2 variants possible; use an icon →   andddd
11HOLau	nsu	lip	8	8	*1OCCCCCCCCCCC^XC/5O*3/3=O022222222213	11-hydroxy-dodecanoic acid
?-11HOLau			8	8	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddod
Nno	mva*	lip	8	5	*OCCCCCCCCC/3=O022222223	pelargonic acid (nonanoic acid)
Nno			8	5	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddd
Xyl-ol	pen	ol	8	8	h212h21112	xylitol
D-Xyl-ol ?-Xyl-ol			7 1	7 1	[CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O)   ooooo 2 variants possible; use an icon →   ooooo
2daraHexA	hex	ald	8	8	?d122A121110	2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid)
b-D-2daraHexpA ?-D-2daraHex?A			7 1	7 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   odooda 3 variants possible; use an icon →   ?do??a
6didoHep	hep	ald	8	7	?1212dh1111122	6-deoxy-ido-heptose
b-D-6didoHepp a-D-6didoHepp			7 1	6 1	[CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooooddo [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooddo
Lyx-ol	pen	ol	8	8	h112h21112	lyxitol
D-Lyx-ol			8	8	[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)   ooooo
Mon	mva*	lip	8	8	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222223	montanic acid (octacosanoic acid)
Mon			8	8	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddddddddddd
C18={t2,t4,t6,c11}	mva*	lip	8	8	*OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/011111122211222223	2,4,6-trans-11-cis-octadecatetraenoic acid
C18={t2,t4,t6,c11}			8	8	[CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[CH]=[CH]/[C](=O)O   aDDDDDDdddDDdddddd
C19	mva*	lip	7	7	*OCCCCCCCCCCCCCCCCCCC/3=O0222222222222222223	nonadecanoic acid
C19			7	7	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddd
SS3,5HOHex	nsu*	lip	7	7	*1OCCC^SCC^SC/7O*5/5O*3/3=O021213	3S,5S-dihydroxyhexanoic acid
SS3,5HOHex			7	7	[CH3][C@H](O)[CH2][C@H](O)[CH2][C](=O)O   adodod
27oxoMon	nsu*	lip	7	7	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O0222222222222222222222222203	27-oxo-octacosanoic acid
27oxoMon			7	7	[CH3][C](=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddddddddddxd
3dthrPen	pen	ald	7	7	?1d2h11212	3-deoxy-threo-pentose
b-D-3dthrPenp			7	7	[CH2](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1   oodod
1,6anhMur	non*	ald	7	7	?2122h_1-6_2*N_3*OC^RCO/4=O/3C111112103	1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid)
?-1,6anhMurp ?-1,6anhMur? b-1,6anhMurp			3 3 1	3 3 1	[CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21   dnxodddad 2 variants possible; use an icon →   dnx??ddad [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21   dnxodddad
4NBz	nsu*		7	7	*7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O0110110	4-aminobenzoic acid
4NBz			7	7	[CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O   DDDNDDa
2HOMar	nsu	lip	7	7	*1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O01222222222222223	2-hydroxy-margaric acid
R-2HOMar ?-2HOMar			6 1	6 1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aoddddddddddddddd [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aoddddddddddddddd
Shewanellose	non*	ald	7	7	?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*3111013200	2-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose
b-Shewanellosef b-Shewanellosep			4 3	4 3	[CH3][C@@H](O)[C@]([CH2][C](=O)[C](=O)N)(O1)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1   onododdon [CH3][C@@H](O1)[C@]([CH2][C](=O)[C](=O)N)(O)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1   onoodddon
SSCetLys	nsu*	pep	7	7	A1dddh_2*N_6*NC^RCO/4=O/3C012222013	(2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys)
SSCetLys			7	7	[CH2](N)[CH2][CH2][CH2][C@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O   andddnaxd
Vl	mva*	lip	7	7	*OCCCCC/3=O02223	valeric acid
Vl			7	7	[CH3][CH2][CH2][CH2][C](=O)O   adddd
C16={t2,c9}	mva*	lip	7	7	*OCC=^ECCCCCCC=^ZCCCCCCC/3=O0112222211222223	trans-2-cis-9-hexadecadienoic acid
C16={t2,c9}			7	7	[CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C](=O)O   aDDdddddDDdddddd
Mur-ol	non*	ol	7	7	h2122h_2*N_3*OC^RCO/4=O/3C211112103	2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol)
Mur-ol			7	7	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH2](O)   onxoooxad
GalN1N	hex	ald	7	7	?2112h_1*N_2*N111112	1,2-diamino-1,2-dideoxygalactose (used for N-glycans)
b-D-GalpN1N ?-D-GalpN1N			6 1	6 1	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1   nnoodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1   nnoodo
Ccr	mva*	lip	7	7	*OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222223	carboceric acid (heptacosanoic acid)
Ccr			7	7	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddddddddddd
IdoN6N	hex	ald	6	6	?1212h_2*N_6*N111112	2,6-diamino-2,6-dideoxyidose
b-L-IdopN6N			6	6	[CH2](N)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodn
3HOBeh	nsu	lip	6	3	*1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222223	3-hydroxy-docosanoic acid
?-3HOBeh			6	3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adoddddddddddddddddddd
Tag-onic	hex	ket	6	5	A?112h001112	lyxo-hex-2-ulosonic acid
a-D-Tagp-onic b-D-Tagp-onic			4 2	3 2	[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O)   aooood [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O)   aooood
1dXyl	pen	ald	6	6	d212h21112	1-deoxy-xylose
b-D-1dXylp			6	6	[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooood
Sphn	nsu*	sph	6	6	*1OCC^SC^RCCCCCCCCCCC/5O*3/4N*2	any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24)
Sphn			6	6	<ANY>
DL3,9dglcNon5N7N-ulosonic	non*	ket	6	6	A?d12112m_5*N_7*N002111113	8-epifusaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic)
b-DL3,9dglcNonp5N7N-ulosonic			6	6	[CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O   aodondnod
Axe3CMe	hep*	ald	6	6	?d121m_3*C1201133	2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose)
a-Axep3CMe			6	6	[CH3][C@H]1O[C@H](O)[CH2][C@]([CH3])(O)[C@H]1O   odooddd
4dEry-ol	tet	ol	6	6	h22m2113	4-deoxyerythritol (alias for 1-deoxyerythritol ?)
L-4dEry-ol D-4dEry-ol			5 1	5 1	[CH3][C@H](O)[C@H](O)[CH2](O)   dooo [CH3][C@@H](O)[C@@H](O)[CH2](O)   dooo
SR9b1SphdC18	nsu*	sph	6	6	*1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2211112210222222233	(2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17
SR9b1SphdC18			6	6	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O   onoDDddDDddddddddd
1dGal	hex	ald	6	6	d2112h211112	1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle)
b-D-1dGalp a-D-1dGalp			5 1	5 1	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   dooodo [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   dooodo
DDaltHep	hep*	ald	6	6	?12222h1111112	D-glycero-D-altro-heptose
a-DDaltHepp a-DDaltHep?			4 2	4 2	[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodoo 2 variants possible; use an icon →   ?oo??oo
Man4N	hex	ald	6	4	?1122h_4*N111112	4-amino-4-deoxymannose
a-D-Manp4N			6	4	[CH2](O)[C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1   ooondo
4,8anhKdo	oct*	ket	6	6	A?d1122h_4-800211112	4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
4,8anhKdoa ?-4,8anhKdo? a-4,8anhKdop			4 1 1	4 1 1	[CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)   axdxooox 3 variants possible; use an icon →   a?dx??ox [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O)   aodxodox
Gent	nsu*		6	6	*7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O0011010	2,5-dihydroxybenzoic acid (gentisic acid)
Gent			6	6	[CH]1=[C](O)[CH]=[CH][C](O)=[C]1[C](=O)O   DODDODa
Glc3N	hex	ald	6	6	?2122h_3*N111112	3-amino-3-deoxy-glucose (kanosamine when D)
a-D-Glcp3N			6	6	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1   oonodo
CetEtN	nsu		6	6	*1OCCNC^XCO*3/7=O/6C22130	2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine]
R-CetEtN			6	6	[CH3][C@@H](N[CH2][CH2]O)[C](=O)O   oxnda
16HOPhyt	nsu*	alk	6	3	*1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*1622122212221222123333	3,7,11,15-tetramethyl-hexadecan-1,16-diol
16HOPhyt			6	3	[CH2](O)[CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O)   oddddddddddddddodddd
Ami	hex	ald	6	6	?dd22m122113	2,3,6-trideoxy-erythro-hexose (amicetose, default: D)
b-D-Amip a-L-Amip			3 3	3 3	[CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1   oddodd [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1   oddodd
C16={11}	mva*	lip	6	6	*OCCCCCCCCCCC=^XCCCCC/3=O0222222222112223	hexadec-11-enoic acid
C16={11}			6	6	[CH3][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddDDdddd
SPH	nsu*	lip	5	5	@SPHINGOID	superclass: sphyngoid
SPH			5	5	<ANY>
PhNO2	mva*		5	5	*O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O011011	@paranitrolhenol~
PhNO2			5	5	[CH]1=[CH][C]([N+]([O-])=O)=[CH][CH]=[C]1(O)   ODDxDD
4dThre-ol	tet	ol	5	5	h12m2113	4-deoxythreitol (alias for 1-deoxytreitol ?)
L-4dThre-ol			5	5	[CH3][C@H](O)[C@@H](O)[CH2](O)   dooo
4deryHex4enNA	hex	ald	5	5	?22eEA_2*N111100	2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid
a-L-4deryHexp4enNA a-L-4deryHex?4enNA			3 2	3 2	[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1   onoDDa [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1   ?noD?a
RSCetLys	nsu*	pep	5	5	A2dddh_2*N_6*NC^RCO/4=O/3C012222013	(2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys)
RSCetLys			5	5	[CH2](N)[CH2][CH2][CH2][C@@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O   andddnaxd
LDidoHep	hep*	ald	5	5	?12121h1111112	L-glycero-D-ido-heptose
a-LDidoHepp			5	5	[CH2](O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodoo
SphdC18	nsu*	sph	5	5	*1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2211112211222222223	4E,8E-sphingadienine
SphdC18			5	5	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O   onoDDddDDddddddddd
Spht	nsu*	sph	5	5	*1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2	any 4E,8E,10E-sphingatrienine
Spht			5	5	<ANY>
1dAlt-ol	hex	ol	5	5	m1222h311112	1-deoxyaltritol
L-1dAlt-ol			5	5	[CH2](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH3]   dooooo
SRDhpa	nsu*	lip	5	5	*1OC^SCC^RCC/4O*2/6O*4/3=O01213	2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid)
SRDhpa			5	5	[CH3][C@@H](O)[CH2][C@H](O)[C](=O)O   aodod
Orn	nsu	pep	5	4	A2ddh_2*N_5*N01222	ornithine
L-Orn D-Orn			3 2	3 1	[CH2](N)[CH2][CH2][C@H](N)[C](=O)O   anddn [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O   anddn
Rha1N-ol	hex	ol	5	5	h1122m_1*N211113	1-amino-1,6-deoxy-D-mannitol
L-Rha1N-ol			5	5	[CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](N)   nooood
6dlyxHex-4-ulo	hex	ald	5	5	?11U2m111013	6-deoxy-lyxo-hexos-4-ulose
a-D-6dlyxHexp-4-ulo b-L-6dlyxHexp-4-ulo a-L-6dlyxHexp-4-ulo			3 1 1	3 1 1	[CH3][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1   oooxdd [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooxdd [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@H](O)1   oooxdd
6dgalHep	hep	ald	5	3	?2112dh1111122	6-deoxy-galacto-heptose
a-L-6dgalHepf a-L-6dgalHepp			3 2	3 1	[CH2](O)[CH2][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooododo [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooooddo
4dxylHex	hex	ald	5	5	?21d2h111212	4-deoxy-xylo-hexose
a-D-4dxylHexp b-D-4dxylHexp			4 1	4 1	[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1   oooddo [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1   oooddo
Ham	hex	ald	5	5	?262h_2*CO101122	2-C-(hydroxymethyl)ribose (hamamelose)
a-?-Hamf b-?-Hamf ?-D-Hamf			2 2 1	2 2 1	2 variants possible; use an icon →   ooodoo 2 variants possible; use an icon →   ooodoo [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[CH](O)1   ooodoo
2dthrPen4N	pen	ald	5	5	?d12h_4*N12112	4-amino-2,4-dideoxy-threo-pentose
a-L-2dthrPenp4N			5	5	N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O   odond
Aci	non*	ket	5	5	A?d21111m_5*N_7*N002111113	acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic)
a-Acip ?-Acip			4 1	4 1	[CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod
Fus	non*	ket	5	5	A?d12111m_5*N002111113	fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic)
b-Fusp			5	5	[CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O   aodondood
4,6dxylHex3N	hex	ald	5	5	?21d2m_3*N111213	3-amino-3,4,6-trideoxy-xylo-hexose
b-D-4,6dxylHexp3N ?-D-4,6dxylHex?3N			4 1	4 1	[CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[C@H](O)1   oonddd [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[CH](O)1   ?ond?d
C16={6}	mva*	lip	5	5	*OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223	hexadec-6-enoic acid
C16={6}			5	5	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDddddddddd
myoIno1N3N	nsu*	ino	5	5	111212_1*N_3*N111111	1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine)
myoIno1N3N			5	5	[C@H](O)1[C@H](O)[C@@H](O)[C@H](N)[C@H](O)[C@H](N)1   nonooo
Hx	mva*	alk	5	5	*OCCCCCC222223	hexanol
Hx			5	5	[CH3][CH2][CH2][CH2][CH2][CH2]O   oddddd
Aib	nsu*	pep	5	2	Admm_2*N0033	aminoisobutyric acid
Aib			5	2	[CH3][C]([CH3])(N)[C](=O)O   andd
2HOGlt	nsu		5	5	*1OCC^XCCCO*5/7=O/4O*2/3=O01220	2-hydroxyglutaric acid
S-2HOGlt R-2HOGlt			4 1	4 1	[C](=O)(O)[CH2][CH2][C@H](O)[C](=O)(O)   aodda [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O)   aodda
Fuc-ol	hex	ol	4	4	h2112m211113	6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol)
L-Fuc-ol D-Fuc-ol			3 1	3 1	[CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O)   oooood [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)   oooood
Man3CMe	hep	ald	4	3	?1522h_3*C1101123	3-C-methylmannose
a-D-Manp3CMe			4	3	[CH2](O)[C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@@H](O)1   oooodod
2,4HO3,3,4MePro-5-oxo	nsu		4	4	AxCXA-2x_2-5*N*_3*C_3*C_4*C00000333	2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline
?-2,4HO3,3,4MePro-5-oxo			4	4	[C](=O)1[C]([CH3])(O)[C]([CH3])([CH3])[C](O)(N1C)[C](=O)(O)   aodoNddd
Glc6N	hex	ald	4	4	?2122h_6*N111112	6-amino-6-deoxyglucose
a-D-Glcp6N b-D-Glcp6N			3 1	3 1	[CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodn [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodn
Sor	hex	ket	4	4	h?212h201112	sorbose (xylo-hex-2-ulose)
a-L-Sorf b-D-Sorp			3 1	3 1	[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)   oooodo [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O)   oooood
6dTal-ol	hex	ol	4	4	h1112m211113	6-deoxytalitol
?-6dTal-ol			4	4	2 variants possible; use an icon →   oooood
iC13	mva*	lip	4	3	*OCCCCCCCCCCCC/13C/3=O0222222222133	iso-tridecanoic acid
iC13			4	3	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddd
2NBz	nsu*		4	4	*7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O0011110	2-aminobenzoic acid (anthranilic acid)
2NBz			4	4	[CH]1=[CH][CH]=[CH][C](N)=[C]1[C](=O)O   DNDDDDa
17HOC18={?,?}	nsu	lip	4	4	@C18{=,=}0???????????????13	17-hydroxy-octadecadienoic acid
?-17HOC18={?,?}			4	4	a???????????????od
2HOC25	nsu	lip	4	4	*1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O0122222222222222222222223	2-hydroxy-pentacosanoic acid
?-2HOC25			4	4	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aoddddddddddddddddddddddd
4,6dxylHex	hex	ald	4	4	?21d2m111213	4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose)
b-D-4,6dxylHexp a-D-4,6dxylHexp			3 1	3 1	[CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1   oooddd [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1   oooddd
Qui3N-ol	hex	ol	4	4	h2122m_3*N211113	3-amino-3,6-dideoxyglucitol
D-Qui3N-ol			4	4	[CH3][C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)[CH2](O)   oonood
C14={6}	mva*	lip	4	3	*OCCCCCC=^XCCCCCCCC/3=O02222112222223	tetradec-6-enoic acid
C14={6}			4	3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDddddddd
4dthrHex4en	hex	ald	4	4	?12eEh111102	4-deoxy-threo-hex-4-enose
a-L-4dthrHexp4en b-D-4dthrHexp4en			2 2	2 2	[CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1   oooDDo [CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1   oooDDo
6dAltN	hex	ald	4	4	?1222m_2*N111113	2-amino-2,6-dideoxyaltrose
a-L-6dAltpN b-L-6dAltpN			3 1	3 1	[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodd [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodd
PEP	nsu*	pep	4	4	AC_2*N	superclass: aminoacid
PEP			4	4	<ANY>
DD3,9dthraltNon-onic	non*	opn	4	4	A1d22212m012111113	3,9-dideoxy-D-threo-D-altro-nononic acid
DD3,9dthraltNon-onic			4	4	[CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O)   aodoooood
Ere3N3CMe	hep*	ald	4	2	?d611m_3*N_3*C1201133	3-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine)
a-Erep3N3CMe			4	2	[CH3][C@H](O1)[C@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1   odnoddd
2,5anhTal-ol	hex	ol	4	4	h1112h_2-5211112	2,5-anhydrotalitol
D-2,5anhTal-ol			4	4	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H]1[CH2](O)   oxooxo
8ePse	non*	ket	4	4	A?d22112m_5*N_7*N002111113	8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic)
?-8ePsep b-8ePsep			2 2	2 2	[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod
HSer	nsu	pep	4	4	A2dh_2*N0122	homoserine
D-HSer			4	4	[CH2](O)[CH2][C@@H](N)[C](=O)O   ando
LDglcHep	hep*	ald	4	2	?21221h1111112	L-glycero-D-gluco-heptose
?-LDglcHep? b-LDglcHepp			2 2	2 2	3 variants possible; use an icon →   ?oo??oo [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodoo
8eAci	non*	ket	4	4	A?d21112m_5*N_7*N002111113	8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic)
a-8eAcip ?-8eAcip b-8eAcip			2 1 1	2 1 1	[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod
2HOBut	nsu	lip	4	4	*1OCC^XCC/4O*2/3=O0123	2-hydroxybutanoic acid
S-2HOBut			4	4	[CH3][CH2][C@H](O)[C](=O)O   aodd
6dxylHex-4-ulo	hex	ald	4	4	?21U2m111013	6-deoxy-xylo-hexos-4-ulose
a-D-6dxylHexp-4-ulo ?-D-6dxylHexp-4-ulo b-D-6dxylHexp-4-ulo			2 1 1	2 1 1	[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1   oooxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1   oooxdd [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1   oooxdd
5HOiHxo	nsu	lip	3	3	*1OCC^XCCC/7O*5/5C/3=O022123	5-hydroxy-isohexanoic acid
?-5HOiHxo			3	3	[CH2](O)[CH]([CH3])[CH2][CH2][C](=O)O   adddod
Dau3N	hex*	ald	3	3	?22d1m_3*N121113	3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine)
a-Daup3N			3	3	[CH3][C@H](O1)[C@@H](O)[C@@H](N)[CH2][C@H](O)1   odnodd
1,6dGul	hex	ald	3	3	d2212m211113	1,6-dideoxygulose
?-D-1,6dGulp b-D-1,6dGulp			2 1	2 1	[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd
QuiN1N4N	hex	ald	3	3	?2122m_1*N_2*N_4*N111113	1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans)
b-D-QuipN1N4N a-D-QuipN1N4N			2 1	2 1	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](N)1   nnondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1   nnondd
2HOaiHxo	nsu	lip	3	3	*1OCC^XC^XCC/5C/4O*2/3=O011233	2-hydroxy-3-methyl-pentanoic acid
?-2HOaiHxo			3	3	[CH3][CH2][CH]([CH3])[CH](O)[C](=O)O   adoddd
C12={t6}	mva*	lip	3	3	*OCCCCCC=^ECCCCCC/3=O022221122223	dodec-6E-enoic acid
C12={t6}			3	3	[CH3][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][C](=O)O   addddDDddddd
iPr	mva*	alk	3	3	*OCC/3C133	isopropanol
iPr			3	3	[CH]([CH3])([CH3])O   odd
LD3,9dtalNon5N7N-ulosonic	non*	ket	3	3	A?d11121m_5*N_7*N002111113	4,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic
?-LD3,9dtalNonp5N7N-ulosonic a-LD3,9dtalNonp5N7N-ulosonic b-LD3,9dtalNonp5N7N-ulosonic			1 1 1	1 1 1	[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod
Trp	nsu	pep	3	3	A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3)01201001111	tryptophan
L-Trp			3	3	[C]12=[CH][CH]=[CH][CH]=[C]2N[CH]=[C]1[CH2][C@H](N)[C](=O)O   andDNDDDDDD
RR3HO3MePro-5-oxo	nsu*		3	3	A26dA_2-5*N*_3*C010203	(2R,3R)-3-hydroxy-3-methyl-5-oxoproline
RR3HO3MePro-5-oxo			3	3	[C](=O)1[CH2][C@@]([CH3])(O)[C@@H](N1)[C](=O)(O)   anodNd
Etg-al	di*	opn	3	3	oh12	glycolaldehyde
Etg-al			3	3	[CH2](O)[CH]=O   Ao
nucdA	nsu*		3	3	ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1211210001	deoxyadenosine (dA, bD2dRibf + 6-aminopurine)
nucdA			3	3	[CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1   xdodoDDDND
DDglcHep	hep*	ald	3	3	?21222h1111112	D-glycero-D-gluco-heptose
b-DDglcHepp a-DDglcHepp			2 1	2 1	[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodoo [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodoo
RibA	pen	ald	3	3	?222A11110	riburonic acid
a-D-RibfA ?-D-RibfA			2 1	2 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1   oooda [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1   oooda
C16={?,?,?}	mva*	lip	3	3	@C16{=,=,=}0??????????????3	hexadecatrienoic acid
C16={?,?,?}			3	3	a???????????????
18HOSte	nsu*	lip	3	3	*1OCCCCCCCCCCCCCCCCCC/20O*18/3=O022222222222222222	18-hydroxy-stearic acid
18HOSte			3	3	[CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddo
RhaN4N	hex	ald	3	3	?1122m_2*N_4*N111113	2,4-diamino-2,4,6-trideoxymannose
a-D-Rha?N4N a-D-RhapN4N b-D-RhapN4N			1 1 1	1 1 1	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1   ?non?d [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1   onondd [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1   onondd
oCoum	nsu*		3	3	*9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O001111110	o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic)
oCoum			3	3	[CH]1=[CH][CH]=[CH][C](O)=[C]1/[CH]=[CH]/[C](=O)O   DODDDDDDa
QuiN-ol	hex	ol	3	3	h2122m_2*N211113	2-amino-2,6-dideoxyglucitol
D-QuiN-ol			3	3	[CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O)   onoood
C14={5}	mva*	lip	3	3	*OCCCCC=^XCCCCCCCCC/3=O02221122222223	tetradec-5-enoic acid
C14={5}			3	3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDdddddddd
nucdG	nsu*		3	3	ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1211200001	deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine)
nucdG			3	3	[CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1   xdodoNDDND
SphC16	nsu*	sph	3	3	*1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*22111122222222223	hexadecasphingosine
SphC16			3	3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O   onoDDddddddddddd
S6Fuc	hex	ald	3	3	?2112m_6*SO/2=O/2=O111112	6-sulphofucose (with C-S bond)
b-D-S6Fucp			3	3	[CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodx
ribHex-3-ulo	hex	ald	3	3	?2U22h110112	ribo-hexos-3-ulose
b-D-ribHexp-3-ulo b-D-ribHex?-3-ulo			2 1	2 1	[CH2](O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@H](O)1   ooxodo 2 variants possible; use an icon →   ?ox??o
Dig3CMe	hep	ald	3	3	?d622m_3*C1201133	2,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose) (3-O-methyl derivative = cladinose)
a-L-Digp3CMe ?-L-Dig?3CMe			2 1	2 1	[CH3][C@H](O1)[C@H](O)[C@]([CH3])(O)[CH2][C@H](O)1   odooddd 2 variants possible; use an icon →   ?do??dd
16HOPam	nsu*	lip	3	3	*1OCCCCCCCCCCCCCCCCO*16/3=O0222222222222222	16-hydroxy-hexadecanoic acid
16HOPam			3	3	[CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddo
3,4HO1,3MePro-5-oxo	nsu		3	3	AxXxA_2-5*N*/2C_3*C0101033	3,4-dihydroxy-N,3-dimethyl-5-oxoproline
D-3,4HO1,3MePro-5-oxo			3	3	[C](=O)1[CH](O)[C]([CH3])(O)[C@@H](N1C)[C](=O)(O)   anooNdd
2HOC13	nsu	lip	3	3	*1OCC^XCCCCCCCCCCC/4O*3/3=O0122222222223	2-hydroxy-tridecanoic acid
R-2HOC13			3	3	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aoddddddddddd
Gul4N5N-onic	hex	opn	3	3	A2212h_4*N_5*N011112	4,5-diamino-4,5-dideoxygulonic acid
L-Gul4N5N-onic			3	3	[CH2](O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O   aoonno
XylN	pen	ald	3	3	?212h_2*N11112	2-amino-2-deoxyxylose
a-D-XylpN			3	3	[CH2](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onood
17HOC18={c9,c12,c15}	mva	lip	3	3	*OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O022222221121121113	17-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
?-17HOC18={c9,c12,c15}			3	3	[CH3][CH](O)[CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdDDdDDod
Gar3N	hep*	ald	3	3	?215h_3*NC/2C_4*C1110233	4C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine)
b-Garp3N			3	3	[CH2](O1)[C@]([CH3])(O)[C@H](N[CH3])[C@@H](O)[C@@H](O)1   oonoddd
Gal1N	hex	ald	3	3	?2112h_1*N111112	1-amino-1-deoxygalactose (used for N-glycans)
b-D-Galp1N			3	3	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1   nooodo
GulN	hex	ald	3	3	?2212h_2*N111112	2-amino-2-deoxygulose
a-L-GulpN a-D-GulpN b-D-GulpN			1 1 1	1 1 1	[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodo [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodo
6daraHexN-4-ulo	hex	ald	2	2	?12U2m_2*N111013	2-amino-2,6-dideoxy-arabino-hexos-4-ulose
b-L-6daraHexpN-4-ulo			2	2	[CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1   onoxdd
C16={5}	mva*	lip	2	2	*OCCCCC=^XCCCCCCCCCCC/3=O0222112222222223	hexadec-5-enoic acid
C16={5}			2	2	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDdddddddddd
6daraHex-4-ulo	hex	ald	2	2	?12U2m111013	6-deoxy-arabino-hexos-4-ulose
?-L-6daraHexp-4-ulo b-L-6daraHexp-4-ulo			1 1	1 1	[CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1   oooxdd [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1   oooxdd
C14={8}	mva*	lip	2	2	*OCCCCCCCC=^XCCCCCC/3=O02222221122223	tetradec-8-enoic acid
C14={8}			2	2	[CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddDDddddd
nucdU	nsu*		2	2	ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O121120011	deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine)
nucdU			2	2	[CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1   xdodoxNDD
6dtalHep	hep	ald	2	2	?1112dh1111122	6-deoxy-talo-heptose
b-D-6dtalHepp			2	2	[CH2](O)[CH2][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooooddo
4dlyxHex	hex	ald	2	2	?11d2h111212	4-deoxy-lyxo-hexose
b-D-4dlyxHexp			2	2	[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)[C@H](O)1   oooddo
Glc1NA	hex	ald	2	2	?2122A_1*N111110	1-amino-1-deoxyglucuronic acid (used for N-glycans)
b-D-Glcp1NA			2	2	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1   noooda
IdoN	hex	ald	2	2	?1212h_2*N111112	2-amino-2-deoxyidose
b-L-IdopN			2	2	[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodo
C15={5}	mva*	lip	2	2	*OCCCCC=^XCCCCCCCCCC/3=O022211222222223	pentadec-5-enoic acid
C15={5}			2	2	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDddddddddd
GlcN1N-ol	hex	ol	2	2	h2122h_1*N_2*N211112	1,2-diamino-1,2-dideoxyglucitol
D-GlcN1N-ol			2	2	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](N)   nnoooo
QuiN4N-ol	hex	ol	2	2	h2122m_2*N_4*N211113	2,4-diamino-2,4,6-trideoxyglucitol
D-QuiN4N-ol			2	2	[CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH2](O)   ononod
1dAll5NA	hex	ald	2	2	d2222A_5*N211110	5-amino-1,5-dideoxy-alluronic acid
b-D-1dAllf5NA			2	2	O[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O   doodna
RRDhpa	nsu*	lip	2	2	*1OC^RCC^RCC/4O*2/6O*4/3=O01213	2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid)
RRDhpa			2	2	[CH3][C@@H](O)[CH2][C@@H](O)[C](=O)O   aodod
C18={5}	mva*	lip	2	2	*OCCCCC=^XCCCCCCCCCCCCC/3=O022211222222222223	octadec-5-enoic acid
C18={5}			2	2	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDdddddddddddd
1,5anhGlc-ol	hex	ol	2	2	h2122h_1-5211112	1,5-anhydroglucitol (= 1dGlcp in pyranose form)
D-1,5anhGlc-ol			2	2	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1   xoooxo
C17={5}	mva*	lip	2	2	*OCCCCC=^XCCCCCCCCCCCC/3=O02221122222222223	heptadec-5-enoic acid
C17={5}			2	2	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDddddddddddd
QuiN3N	hex	ald	2	2	?2122m_2*N_3*N111113	2,3-diamino-2,3,6-trideoxyglucose
b-D-QuipN3N			2	2	[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1   onnodd
tBu	mva*	alk	2	2	*OCC/3C/3C0333	tret-butanol
tBu			2	2	[C]([CH3])([CH3])([CH3])O   oddd
3,6dthrHex-4-ulo	hex	ald	2	2	?1dU2m112013	3,6-dideoxy-threo-hexos-4-ulose
a-D-3,6dthrHexp-4-ulo			2	2	[CH3][C@@H](O1)[C](=O)[CH2][C@H](O)[C@@H](O)1   oodxdd
Pse8N	non*	ket	2	2	A?d22111m_5*N_7*N_8*N002111113	8N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic)
b-Psep8N a-Psep8N			1 1	1 1	[CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnnd [CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnnd
3dxylHex	hex	ald	2	2	?2d12h112112	3-deoxy-xylo-hexose
a-D-3dxylHexp			2	2	[CH2](O)[C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1   oododo
6dxylHex-3-ulo	hex	ald	2	2	?2U12m110113	6-deoxy-xylo-hexos-3-ulose
a-D-6dxylHexp-3-ulo			2	2	[CH3][C@@H](O1)[C@H](O)[C](=O)[C@@H](O)[C@@H](O)1   ooxodd
C16={c7,c10,c13}	mva*	lip	2	2	*OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O0222221121121123	cis-7,10,13-hexadecatrienoic acid
C16={c7,c10,c13}			2	2	[CH3][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddDDdDDdDDdd
GlcN4NA	hex	ald	2	2	?2122A_2*N_4*N111110	2,4-diamino-2,4-dideoxyglucuronic acid
b-?-GlcpN4NA b-D-GlcpN4NA			1 1	1 1	2 variants possible; use an icon →   ononda [C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1   ononda
3,4HOiC15	nsu	lip	2	2	*1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O021122222222133	3,4-dihydroxy-iso-pentadecanoic acid
?-3,4HOiC15			2	2	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][C](=O)O   adooddddddddddd
Glc1N-ol	hex	ol	2	2	h2122h_1*N211112	1-amino-1-deoxyglucitol
?-Glc1N-ol			2	2	2 variants possible; use an icon →   nooooo
myoIno2N	nsu*	ino	2	2	111212_2*N111111	2-deoxy-2-amino-myo-inositol
myoIno2N			2	2	[C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1   onoooo
C16={t2,t4,c9}	mva*	lip	2	2	*OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O0111122211222223	trans-2,4-cis-9-hexadecatrienoic acid
C16={t2,t4,c9}			2	2	[CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[C](=O)O   aDDDDdddDDdddddd
Gal3F	hex	ald	2	2	?2112h_3*F111112	3-deoxy-3-fluorogalactose
a-D-Galp3F			2	2	[CH2](O)[C@@H](O1)[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)1   ooxodo
For	oct*	ald	2	2	?dd22m_4*NC/2C12211333	4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine)
a-Forp			2	2	[CH3][C@@H](O1)[C@@H](N([CH3])[CH3])[CH2][CH2][C@@H](O)1   oddndddd
C10={2}	mva*	lip	2	2	*OC=^XCCCCCCCCCCC/3=O0112222223	dec-2-enoic acid
C10={2}			2	2	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][C](=O)O   aDDddddddd
1dThre-ol	tet	ol	2	2	m12h3112	1-deoxythreitol
?-1dThre-ol			2	2	2 variants possible; use an icon →   dooo
Man3N	hex	ald	2	2	?1122h_3*N111112	3-amino-3-deoxymannose
a-D-Manp3N			2	2	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@@H](O)1   oonodo
Oli4N	hex	ald	2	2	?d122m_4*N121113	4-amino-2,4,6-trideoxy-arabino-hexose
a-D-Olip4N			2	2	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@H](O)1   odondd
2dRib	pen	ald	2	2	?d22h12112	2-deoxy-erytro-pentose (2d-Rib = 2d-Ara)
b-D-2dRibf			2	2	[CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1   ododo
iMur	non*	ald	2	2	?2122h_2*N_3*OC^SCO/4=O/3C111112103	2-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid)
b-iMurp			2	2	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1   onxododad
2,3HOiMyr	nsu	lip	2	1	*1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O01122222222133	2,3-dihydroxy-iso-tetradecanoic acid
?-2,3HOiMyr			2	1	[CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[C](=O)O   aooddddddddddd
1dRha	hex	ald	2	2	d1122m211113	1,6-dideoxymannose (1-deoxyrhamnose)
a-L-1dRhap			2	2	[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd
Arg	nsu	pep	2	1	A2dddh_2*N_5*1NCN*2/3=N0122201	arginine
?-Arg			2	1	[CH2](N[C](N)=[7NH])[CH2][CH2][CH](N)[C](=O)O   andddNN
Fuc1N-ol	hex	ol	2	2	h2112m_1*N211113	1-amino-1,6-dideoxy-D-galactitol
?-Fuc1N-ol			2	2	2 variants possible; use an icon →   nooood
scylloIno	nsu*	ino	1	1	121212111111	scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq]
scylloIno			1	1	[C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooooo
3daraHep-ulosonic	hep	ket	1	1	A?d122h0021112	3-deoxy-arabino-hept-2-ulosonic acid
a-D-3daraHepp-ulosonic			1	1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodoodo
SphC20	nsu*	sph	1	1	*1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223	icosasphingosine
SphC20			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O   onoDDddddddddddddddd
ribHexNA-3-ulo	hex	ald	1	1	?2U22A_2*N110110	2-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid
a-D-ribHexpNA-3-ulo			1	1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](N)[C@@H](O)1   onxoda
Tau	nsu*	pep	1	1	*1OSCCN*3/3=O/3=O022	taurine (2-aminoethanesulfonic acid)
Tau			1	1	[CH2](N)[CH2][1S](=O)(=O)O   adn
Rha3CMe4N	hep	ald	1	1	?1522m_3*C_4*N1101133	3-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine when 2-O-methylated)
a-L-Rhap3CMe4N			1	1	[CH3][C@H](O1)[C@H](N)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1   ooonddd
thrPen-4-ulo	pen	ald	1	1	?12Oh11102	threo-pentos-4-ulose (ald function at C1, keto at C4)
b-L-thrPenp-4-ulo			1	1	[CH2](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1   oooxd
3HOBz	nsu*		1	1	*7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O0101110	3-hydroxybenzoic acid (m-hydroxybenzoic acid)
3HOBz			1	1	[CH]1=[CH][CH]=[C](O)[CH]=[C]1[C](=O)O   DDODDDa
TalN	hex	ald	1	1	?1112h_2*N111112	2-amino-2-deoxytalose
b-L-TalpN			1	1	[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodo
Tag	hex	ket	1	1	h?112h201112	tagatose (lyxo-hex-2-ulose)
a-D-Tagp			1	1	[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[CH2](O)   oooood
Van3N3CMe	hep*	ald	1	1	?d621m_3*N_3*C1201133	3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine)
a-Vanp3N3CMe			1	1	[CH3][C@H](O1)[C@@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1   odnoddd
3dgroPen-ulosonic	pen	ket	1	1	A?d2h00212	3-deoxy-glycero-pent-2-ulosonic acid
?-L-3dgroPen?-ulosonic			1	1	[CH2](O1)[C@H](O)[CH2][C](O)1[C](=O)O   a?do?
3dlyxHex	hex	ald	1	1	?1d12h112112	3-deoxy-lyxo-hexose
a-D-3dlyxHexp			1	1	[CH2](O)[C@@H](O1)[C@H](O)[CH2][C@H](O)[C@@H](O)1   oododo
3dthrHex-ulosonic	hex	ket	1	1	A?d12h002112	3-deoxy-threo-hex-2-ulosonic acid
b-D-3dthrHex?-ulosonic			1	1	2 variants possible; use an icon →   a?do??
Tyv4N	hex*	ald	1	1	?1d22m_4*N112113	4-amino-3,4,6-trideoxy-D-arabino-hexose
a-Tyvp4N			1	1	[CH3][C@@H](O1)[C@@H](N)[CH2][C@H](O)[C@@H](O)1   oodndd
gLnn	mva*	lip	1	1	*OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/022221121121122223	(6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid)
gLnn			1	1	[CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDdDDdDDddddd
cis-SphC18	nsu*	sph	1	1	*1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2211112222222222223	cis-sphingosine
cis-SphC18			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[C@@H](N)[CH2]O   onoDDddddddddddddd
aiPam	mva	lip	1	1	*OCCCCCCCCCCCCC^XCC/15C/3=O0222222222221233	anteisopalmitic acid
?-aiPam			1	1	[CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddd
3HOaiVl	nsu	lip	1	1	*OCC^XCC/3=O/4C/5O*301133	3S-hydroxy-anteisovaleric acid (2-methyl-butyric acid)
R-3HOaiVl			1	1	[CH3][C@H](O)[C@@H]([CH3])[C](=O)O   adodd
TET	tet*	sug	1	1	QQQQ	superclass: tetrose
TET			1	1	<ANY>
3HOC32={19}	nsu	lip	1	1	*1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222211222222222223	3-hydroxy-dotriacont-19-enoic acid
?-3HOC32={19}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddddddDDdddddddddddd
2b14b1C22={t2}	mva	lip	1	1	*OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O0011222222222222222333	2,4-dimethyl-eicos-2E-enoic acid
S-2b14b1C22={t2}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])/[CH]=[C]([CH3])/[C](=O)O   aDDddddddddddddddddddd
bRes	nsu*		1	1	*7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O0010110	2,4-dihydroxybenzoic acid (beta-resorcyclic acid)
bRes			1	1	[CH]1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O   DODODDa
4,6dlyxHex	hex	ald	1	1	?11d2m111213	4,6-dideoxy-lyxo-hexose
a-L-4,6dlyxHexp			1	1	[CH3][C@H](O1)[CH2][C@@H](O)[C@@H](O)[C@H](O)1   oooddd
phCer-ol	nsu*		1	1	@phthioceranol222222222222222221212222112333	phthioceranol
phCer-ol			1	1	[CH3][CH2][CH]([CH3])[CH](O[CH3])[CH2][CH2][CH2][CH2][CH](O)[CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddddddddddddododddddodddo
mCoum	nsu*		1	1	*9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O010111110	m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic)
mCoum			1	1	[CH]1=[CH][CH]=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O   DDODDDDDa
2b14b1C22={2}	mva	lip	1	1	*OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O0011222222222222222333	2,4-dimethyl-eicos-2-enoic acid
?-2b14b1C22={2}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O   aDDddddddddddddddddddd
3,7dlyxOct-ulosonic	oct	ket	1	1	A?d112dh00211122	3,7-dideoxy-lyxo-oct-2-ulosonic acid
a-D-3,7dlyxOct?-ulosonic			1	1	2 variants possible; use an icon →   a?do??do
2daraHex	hex	ald	1	1	?d122h121112	2-deoxy-arabino-hexose (2d-Glc, 2d-Man)
b-D-2daraHexp			1	1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   odoodo
1dRib	pen	ald	1	1	d222h21112	1-deoxy-ribose
b-D-1dRibf			1	1	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1   ooodo
6dGul3CMe	hep	ald	1	1	?2612m_3*C1101133	6-deoxy-3-C-methylgulose (virenose)
?-D-6dGul?3CMe			1	1	3 variants possible; use an icon →   ?oo??dd
9,10,17HOSte	nsu	lip	1	1	*1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O022222221122222213	9,10,17-trihydroxy-stearic acid
?-9,10,17HOSte			1	1	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddooddddddod
Met	nsu	pep	1	1	A2dh_2*N_4*SC01223	methionine
?-Met			1	1	[CH2](S[CH3])[CH2][CH](N)[C](=O)O   andxx
GalA-ol	hex	ol	1	1	h2112A211110	galactitol uronic acid (same as galactonic acid with inverted D
?-GalA-ol			1	1	2 variants possible; use an icon →   oooooa
8HONno	nsu	lip	1	1	*1OCCCCCCCCC/10O*8/3=O022222213	8-hydroxy-nonanoic acid
?-8HONno			1	1	[CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddod
C12={6}	mva*	lip	1	1	*OCCCCCC=^XCCCCCC/3=O022221122223	dodec-6-enoic acid
C12={6}			1	1	[CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDddddd
NFo	mva*		1	1	*NC=O	formamide (used e.g. in NFo(1-6)aDGalpA)
NFo			1	1	[CH](=O)N   n
9HONno	nsu*	lip	1	1	*1OCCCCCCCCC/11O*9/3=O022222222	9-hydroxy-nonanoic acid
9HONno			1	1	[CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddo
Api-ol	pen	ol	1	1	h26h_3*CO21022	apiol (3-C-(hydroxymethyl)-erythro-tetrol)
?-Api-ol			1	1	2 variants possible; use an icon →   ooooo
C13={6}	mva*	lip	1	1	*OCCCCCC=^XCCCCCCC/3=O0222211222223	tridec-6-enoic acid
C13={6}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDdddddd
LDHep	hep*	sug	1	1		alias: LD-heptose
a-LDHepp			1	1	???????
Nn	mva*	alk	1	1	*OCCCCCCCCC222222223	nonanol
Nn			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   odddddddd
9b1Ach	mva	lip	1	1	*OCCCCCCCCC^XCCCCCCCCCC/11C/3=O02222222122222222233	9-methyl-nonadecanoic acid
?-9b1Ach			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddd
Ery	tet	ald	1	1	?22h1112	erythrose
?-?-Ery?			1	1	4 variants possible; use an icon →   ?oo?
Ido	hex	ald	1	1	?1212h111112	idose
a-D-Idop			1	1	[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodo
Lacceroic	mva*	lip	1	1	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222223	lacceroic acid (dotriacontanoic acid)
Lacceroic			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddddddddddddddddddd
Leg8N	non*	ket	1	1	A?d21122m_5*N_7*N_8*N002111113	8N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic)
?-Leg?8N			1	1	2 variants possible; use an icon →   a?don?nnd
6dlyxHep-4-ulo	hep	ald	1	1	?11U2dh1110122	6-deoxy-lyxo-heptos-4-ulose
a-D-6dlyxHepp-4-ulo			1	1	[CH2](O)[CH2][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1   oooxddo
LL3,9dglcNon5N7N-ulosonic	non*	ket	1	1	A?d12111m_5*N_7*N002111113	5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid
?-LL3,9dglcNonp5N7N-ulosonic			1	1	[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod
LDglcOct-3-ulo	oct*	ket	1	1	h2?1221h21011112	L-glycero-D-gluco-3-octulose (3-8 pyranose cycle)
a-LDglcOctp-3-ulo			1	1	[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[C@@H](O)[CH2](O)   oooooodo
Gal4N5N-onic	hex	opn	1	1	A2112h_4*N_5*N011112	4,5-diamino-4,5-dideoxygalactonic acid
L-Gal4N5N-onic			1	1	[CH2](O)[C@H](N)[C@@H](N)[C@@H](O)[C@H](O)[C](=O)O   aoonno
6dlyxHexN-4-ulo	hex	ald	1	1	?11U2m_2*N111013	2-amino-2,6-dideoxy-lyxo-hexos-4-ulose
b-L-6dlyxHexpN-4-ulo			1	1	[CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoxdd
Lyx3CHm	hex	ald	1	1	?152h_3*CO110122	3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose)
?-L-Lyx?3CHm			1	1	3 variants possible; use an icon →   ?oo??o
Ido-ol	hex	ol	1	1	h1212h211112	iditol
D-Ido-ol			1	1	[CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O)   oooooo
15HOC16={?}	nsu	lip	1	1	@C16{=}0?????????????13	15-hydroxy-hexadecenoic acid
?-15HOC16={?}			1	1	a?????????????od
Ara1N	pen	ald	1	1	?122h_1*N11112	1-amino-1-deoxyarabinose
b-D-Araf1N			1	1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)1   noodo
15HOC16={?,?}	nsu	lip	1	1	@C16{=,=}0?????????????13	15-hydroxy-hexadecadienoic acid
?-15HOC16={?,?}			1	1	a?????????????od
Gal1S	hex	ald	1	1	?2112m_1*S111112	1-thiogalactose (with C-SH bond)
b-D-Galp1S			1	1	[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](S)1   hooodo
Gul4N5NA-onic	hex	opn	1	1	A2212A_4*N_5*N011110	4,5-diamino-4,5-dideoxygularic acid
L-Gul4N5NA-onic			1	1	[C](=O)(O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O   aoonna
Abu	nsu	pep	1	1	A2dm_2*N0123	aminobutyric acid
L-Abu			1	1	[CH3][CH2][C@H](N)[C](=O)O   andd
DDmanHep-ol	hep*	ol	1	1	h11222h2111112	D-glycero-D-manno-heptitol
DDmanHep-ol			1	1	[CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)   ooooooo
C19c{9,11}	mva*	lip	1	1	*OCCCCCCCCCCCCCCCCCC/12C$11/3=O0222222212122222223	9,11-cyclo-nonadecanoic acid
C19c{9,11}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]1[CH2][CH]1[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddd
Qui1N4N	hex	ald	1	1	?2122m_1*N_4*N111113	1,4-diamino-1,4,6-trideoxyglucopyranose
b-D-Quip1N4N			1	1	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](N)1   noondd
C23={c14}	mva*	lip	1	1	*OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O02222222222221122222223	cis-14-tricosenoic acid
C23={c14}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddDDdddddddd
Psi	hex	ket	1	1	h?222h201112	psicose (ribo-hex-2-ulose)
a-D-Psip			1	1	[CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@](O)1[CH2](O)   oooood
C18={6}	mva*	lip	1	1	*OCCCCCC=^XCCCCCCCCCCCC/3=O022221122222222223	octadec-6-enoic acid
C18={6}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDddddddddddd
1dEry3N-ol	tet	ol	1	1	m22h_3*N3112	3-amino-1,3-dideoxyerythritol
D-1dEry3N-ol			1	1	[CH2](O)[C@@H](N)[C@@H](O)[CH3]   dono
C18={t5,t8,t11,t14}	mva*	lip	1	1	*OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/022211211211211223	trans-5,8,11,14-octadecatetraenoic acid
C18={t5,t8,t11,t14}			1	1	[CH3][CH2][CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O   adddDDdDDdDDdDDddd
PurC	hex*	ald	1	1	?2dd2h_2*N_6*N112212	2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C)
a-PurCp			1	1	[CH2](N)[C@@H](O1)[CH2][CH2][C@@H](N)[C@@H](O)1   ondddn
C18={?,?,?,?}	mva*	lip	1	1	@C18{=,=,=,=}0????????????????3	octadecatetraenoic acid
C18={?,?,?,?}			1	1	a?????????????????
4deryHex4en	hex	ald	1	1	?22eEh111102	4-deoxy-erythro-hex-4-enose
a-L-4deryHexp4en			1	1	[CH2](O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1   oooDDo
C25={c16}	mva*	lip	1	1	*OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O0222222222222221122222223	cis-16-pentacosenoic acid
C25={c16}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddddddddddDDdddddddd
Glc3N6N	hex	ald	1	1	?2122h_3*N_6*N111112	3,6-diamino-3,6-dideoxyglucose
a-D-Glcp3N6N			1	1	[CH2](N)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1   oonodn
DD3,9dmanNon5N7N-ulosonic	non*	ket	1	1	A?d11222m_5*N_7*N002111113	5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid
a-DD3,9dmanNonp5N7N-ulosonic			1	1	[CH3][C@@H](O)[C@@H](N)[C@@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod
DDidoHep-ol	hep*	ol	1	1	h12122h2111112	D-glycero-D-ido-heptitol
DDidoHep-ol			1	1	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O)   ooooooo
6dAll1N	hex	ald	1	1	?2222m_1*N111113	1-amino-6-deoxyallose
b-L-6dAllp1N			1	1	[CH3][C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)1   nooodd
C15={6}	mva*	lip	1	1	*OCCCCCC=^XCCCCCCCCC/3=O022221122222223	pentadec-6-enoic acid
C15={6}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDdddddddd
Ph	mva*		1	1	*O(CC^ZCC^ZCC^Z$3)011111	phenol
Ph			1	1	[CH]1=[CH][CH]=[CH][CH]=[C]1(O)   ODDDDD
1,5daraHex-ol	hex	ol	1	1	m122dh311122	1,5-dideoxy-arabinohexitol
L-1,5daraHex-ol			1	1	[CH2](O)[CH2][C@H](O)[C@H](O)[C@@H](O)[CH3]   dooodo
Qui4N-ol	hex	ol	1	1	h2122m_4*N211113	4-amino-4,6-dideoxyglucitol
D-Qui4N-ol			1	1	[CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O)   ooonod
C17={6}	mva*	lip	1	1	*OCCCCCC=^XCCCCCCCCCCC/3=O02222112222222223	heptadec-6-enoic acid
C17={6}			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O   addddDDdddddddddd
d2Ach	mva*	lip	0	0	*OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O02222221121122222223	8,11-icosadienoic acid
no configuration variants are populated					addddddDDdDDdddddddd (acyclic)
cis-SphC20	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223	cis-icosasphingosine
no configuration variants are populated					onoDDddddddddddddddd (acyclic)
cis-SphC22	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223	cis-sphingosine C22
no configuration variants are populated					onoDDddddddddddddddddd (acyclic)
cisIno	nsu*	ino	0	0	111111111111	cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
AltN	hex	ald	0	0	?1222h_2*N111112	2-amino-2-deoxyaltrose
no configuration variants are populated					Anoooo (acyclic), onoodo (pyranose), onodoo (furanose)
alloIno	nsu*	ino	0	0	112222111111	allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
2,7anhKdo-ol	oct	ol	0	0	Axd1122h_2-701211112	2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid
no configuration variants are populated					axdoooxo (acyclic)
GalN3N	hex	ald	0	0	?2112h_2*N_3*N111112	2,3-diamino-2,3-dideoxygalactose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
Geddic	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223	geddic acid (tetratriacontanoic acid)
no configuration variants are populated					addddddddddddddddddddddddddddddddd (acyclic)
AltN3N	hex	ald	0	0	?1222h_2*N_3*N111112	2,3-diamino-2,3-dideoxyaltrose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
Alt-ol	hex	ol	0	0	h1222h211112	altritol
no configuration variants are populated					oooooo (acyclic)
cis-SphC16	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*22111122222222223	cis-hexadecasphingosine
no configuration variants are populated					onoDDddddddddddd (acyclic)
cis-Sph	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2	any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine)
no configuration variants are populated
1,2,6daraHex	hex	ald	0	0	dd122m221113	1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
no configuration variants are populated					ddoodd (pyranose), ddodod (furanose)
2,6daraHex	hex	ald	0	0	?d122m121113	2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
no configuration variants are populated					Adoood (acyclic), odoodd (pyranose), ododod (furanose)
DEC	dec*	sug	0	0	QQQQQQQQQQ	superclass: decose
no configuration variants are populated
2,6daraHex4N	hex	ald	0	0	?d122m_4*N121113	4-amino-2,4,6-trideoxy-arabino-hexose
no configuration variants are populated					Adonod (acyclic), odondd (pyranose)
DLmanHep	hep*	ald	0	0	?22112h1111112	D-glycero-L-manno-heptose
no configuration variants are populated					Aoooooo (acyclic), oooodoo (pyranose), ooodooo (furanose)
neoIno	nsu*	ino	0	0	111222111111	neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
Des	oct*	ald	0	0	?21d2m_3*NC/2C11121333	3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine)
no configuration variants are populated					Aondoddd (acyclic), oonddddd (pyranose)
DDHEP	hep*	sug	0	0	QQQQ22Q	superclass: DD-heptose
no configuration variants are populated
DD3,9dgulNon5N7N-ulosonic	non*	ket	0	0	A?d22122m_5*N_7*N002111113	5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid
no configuration variants are populated					axdononod (acyclic), aodondnod (pyranose)
C18c{9,11}	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCC/12C$11/3=O022222221212222223	cyclo-9,11-octadecanoic acid
no configuration variants are populated					addddddddddddddddd (acyclic)
xylHex-4-ulo	hex	ald	0	0	?21U2h111012	xylo-hexos-4-ulose
no configuration variants are populated					Aooxoo (acyclic), oooxdo (pyranose)
phSphC22	nsu*	sph	0	0	*1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222222222223	phytosphingosine C22
no configuration variants are populated					onoodddddddddddddddddd (acyclic)
2,6dlyxHex3N	hex	ald	0	0	?11d2m_3*N121113	3-amino-2,3,6-trideoxy-lyxo-hexose
no configuration variants are populated					Adnood (acyclic), odnodd (pyranose), odndod (furanose)
Ceroplastic	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223	ceroplastic acid (pentatriacontanoic acid)
no configuration variants are populated					adddddddddddddddddddddddddddddddddd (acyclic)
2,6daraHex3N	hex	ald	0	0	?12d2m_3*N121113	3-amino-2,3,6-trideoxy-arabino-hexose
no configuration variants are populated					Adnood (acyclic), odnodd (pyranose), odndod (furanose)
17HOC18={?}	nsu	lip	0	0	@C18{=}0???????????????13	17-hydroxy-octadecenoic acid
no configuration variants are populated					a???????????????od (acyclic)
eryPen-4-ulo	pen	ald	0	0	?22Oh11102	erythro-pentos-4-ulose (ald function at C1, keto at C4)
no configuration variants are populated					Aooxo (acyclic), oooxd (pyranose)
Gal3N	hex	ald	0	0	?2112h_3*N111112	3-amino-3-deoxygalactose
no configuration variants are populated					Aonooo (acyclic), oonodo (pyranose), oondoo (furanose)
epiIno	nsu*	ino	0	0	122222111111	epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
eSte	mva*	lip	0	0	*OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/022222221111112223	eleostearic acid (9,11,13-octadecatrienoic acid)
no configuration variants are populated					adddddddDDDDDDdddd (acyclic)
d4Ach	mva*	lip	0	0	*OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O02221121121121122223	arachidonic acid (5,8,11,14-icosatetraenoic acid)
no configuration variants are populated					adddDDdDDdDDdDDddddd (acyclic)
Fucl	hex	ket	0	0	h?112m201113	6-deoxy-tagatose (fucolose when L)
no configuration variants are populated					oxoood (acyclic), oooodd (furanose)
2,6dxylHex	hex	ald	0	0	?d212m121113	2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido)
no configuration variants are populated					Adoood (acyclic), odoodd (pyranose), ododod (furanose)
mucoIno	nsu*	ino	0	0	112112111111	muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
Eru	tet	ket	0	0	hO2h2012	erythrulose
no configuration variants are populated					oxoo (acyclic)
EryN	tet	ald	0	0	?22h_2*N1112	2-amino-2-deoxyerythrose
no configuration variants are populated					onoo (acyclic), onod (furanose)
AllN3N	hex	ald	0	0	?2222h_2*N_3*N111112	2,3-diamino-2,3-dideoxyallose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
d3Ach	mva*	lip	0	0	*OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O02221121121122222223	5,8,11-icosatrienoic acid
no configuration variants are populated					adddDDdDDdDDdddddddd (acyclic)
Hp	mva*	alk	0	0	*OCCCCCCC2222223	heptanol
no configuration variants are populated					odddddd (acyclic)
3dgroTet	tet	ald	0	0	o2dh1122	3-deoxy-glycero-tetrose
no configuration variants are populated					Aodo (acyclic), oodd (furanose)
Sec	nsu	pep	0	0	A2h_2*N_3*Se012	selenocysteine
no configuration variants are populated					anh (acyclic)
3dgroTet-ol	tet	ol	0	0	h2dh2122	3-deoxy-glycero-tetritol
no configuration variants are populated					oodo (acyclic)
Nva	nsu	pep	0	0	A2ddm_2*N01223	norvaline
no configuration variants are populated					anddd (acyclic)
SRSphnC22	nsu*	sph	0	0	*1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223	SR-sphinganine C22
no configuration variants are populated					onoddddddddddddddddddd (acyclic)
OCT	oct*	sug	0	0	QQQQQQQQ	superclass: octose
no configuration variants are populated
Non	non	sug	0	0		alias: nonose
no configuration variants are populated					????????? (acyclic), ????????? (pyranose), ????????? (furanose)
Nle	nsu	pep	0	0	A2dddm_2*N012223	norleucine
no configuration variants are populated					andddd (acyclic)
6dIdo	hex	ald	0	0	?1212m111113	6-deoxyidose
no configuration variants are populated					Aooood (acyclic), oooodd (pyranose), ooodod (furanose)
6dIdoN	hex	ald	0	0	?1212m_2*N111113	2-amino-2,6-dideoxyidose
no configuration variants are populated					Anoood (acyclic), onoodd (pyranose), onodod (furanose)
1,6anhGlc	hex	ald	0	0	?2122h_1-6211112	1,6-anhydroglucose
no configuration variants are populated					xooodx (pyranose), xoodox (furanose)
6dGulN	hex	ald	0	0	?2212m_2*N111113	2-amino-2,6-dideoxygulose
no configuration variants are populated					Anoood (acyclic), onoodd (pyranose), onodod (furanose)
NON	non*	sug	0	0	QQQQQQQQQ	superclass: nonose
no configuration variants are populated
Myc	oct*	ald	0	0	?2122m_3*NC/2C11111333	3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose)
no configuration variants are populated					Aonooddd (acyclic), oonodddd (pyranose), ooododdd (furanose)
SRSphnC20	nsu*	sph	0	0	*1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*221122222222222222223	SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol)
no configuration variants are populated					onoddddddddddddddddd (acyclic)
Oct	oct	sug	0	0		alias: octose
no configuration variants are populated					???????? (acyclic), ???????? (pyranose), ???????? (furanose)
4,6daraHexN	hex	ald	0	0	?12d2m_2*N111213	2-amino-2,4,6-trideoxy-arabino-hexose
no configuration variants are populated					Anodod (acyclic), onoddd (pyranose)
Psyllic	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223	psyllic acid (tritriacontanoic acid)
no configuration variants are populated					adddddddddddddddddddddddddddddddd (acyclic)
4HOaiHxo	nsu	lip	0	0	*1OCCC^XC^XC/6O*4/5C/3=O021133	4-hydroxy-3-methyl-pentanoic acid
no configuration variants are populated					adoddd (acyclic)
Qui-ol	hex	ol	0	0	h2122m211113	6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol
no configuration variants are populated					oooood (acyclic)
RRSphnC16	nsu*	sph	0	0	*1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223	RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol)
no configuration variants are populated					onoddddddddddddd (acyclic)
RRCetLys	nsu*	pep	0	0	A2dddh_2*N_6*NC^RCO/4=O/3C012222013	(2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys)
no configuration variants are populated					andddnaxd (acyclic)
Pro-5-oxo	nsu		0	0	AxddA_2-5*N*01220	5-oxoprolin (pyroglutamic acid, pidolic acid)
no configuration variants are populated					anddN (acyclic)
Ricn	nsu*	lip	0	0	*1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O022222221121222223	ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid)
no configuration variants are populated					adddddddDDdodddddd (acyclic)
6dAllN	hex	ald	0	0	?2222m_2*N111113	2-amino-2,6-dideoxyallose
no configuration variants are populated					Anoood (acyclic), onoodd (pyranose), onodod (furanose)
SRSphnC16	nsu*	sph	0	0	*1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223	SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol)
no configuration variants are populated					onoddddddddddddd (acyclic)
PEN	pen*	sug	0	0	QQQQQ	superclass: pentose
no configuration variants are populated
Pen	pen	sug	0	0		alias: pentose
no configuration variants are populated					????? (acyclic), ????? (pyranose), ????? (furanose)
Rul	pen	ket	0	0	h?22h20112	erythro-pent-2-ulose (ribulose)
no configuration variants are populated					oxooo (acyclic), ooood (furanose)
Ply	nsu	pep	0	0	A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O012222011213	pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine)
no configuration variants are populated					andddnNnddNd (acyclic)
SphC22	nsu*	sph	0	0	*1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223	sphingosine C22
no configuration variants are populated					onoDDddddddddddddddddd (acyclic)
2,7anhmanOct-onic	oct	opn	0	0	Axx1122h_2-701111112	2,7-anhydro-manno-octonic acid
no configuration variants are populated					axooooxo (acyclic)
ThreN	tet	ald	0	0	?12h_2*N1112	2-amino-2-deoxythreose
no configuration variants are populated					onoo (acyclic), onod (furanose)
RRSphnC22	nsu*	sph	0	0	*1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223	RR-sphinganine C22
no configuration variants are populated					onoddddddddddddddddddd (acyclic)
IdoN3N	hex	ald	0	0	?1212h_2*N_3*N111112	2,3-diamino-2,3-dideoxyidose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
Thre	tet	ald	0	0	?12h1112	threose
no configuration variants are populated					Aooo (acyclic), oood (furanose)
LDHEP	hep*	sug	0	0	QQQQ21Q	superclass: LD-heptose
no configuration variants are populated
Tet	tet	sug	0	0		alias: tetrose
no configuration variants are populated					???? (acyclic), ???? (furanose)
GulN3N	hex	ald	0	0	?2212h_2*N_3*N111112	2,3-diamino-2,3-dideoxygulose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
Gul-ol	hex	ol	0	0	h2212h211112	gulitol
no configuration variants are populated					oooooo (acyclic)
All-ol	hex	ol	0	0	h2222h211112	allitol
no configuration variants are populated					oooooo (acyclic)
All5NA	hex	ald	0	0	?2222A_5*N111110	5-amino-5-deoxy-alluronic acid
no configuration variants are populated					Aooona (acyclic), ooodna (furanose)
Glt	nsu*		0	0	*OCCCCCO*/7=O/3=O02220	glutaric acid (HOOC-CH2-CH2-CH2-COOH)
no configuration variants are populated					addda (acyclic)
1,3dgroTet-ol	tet	ol	0	0	m2dh3122	1,3-dideoxy-glycero-tetritol
no configuration variants are populated					dodo (acyclic)
Aco3N	hex*	ald	0	0	?d121m_3*N121113	3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine)
no configuration variants are populated					Adnood (acyclic), odnodd (pyranose), odndod (furanose)
2,7anhSed	hep	ket	0	0	h?1222h_2-72011112	2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D)
no configuration variants are populated					oxooodx (pyranose), oxoodox (furanose)
TalNA	hex	ald	0	0	?1112A_2*N111110	2-amino-2-deoxytaluronic acid
no configuration variants are populated					Anoooa (acyclic), onooda (pyranose), onodoa (furanose)
TalN3N	hex	ald	0	0	?1112h_2*N_3*N111112	2,3-diamino-2,3-dideoxytalose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
6dallHep	hep	ald	0	0	?2222dh1111122	6-deoxy-allo-heptose
no configuration variants are populated					Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose)
MVA	mva*		0	0		superclass: any monovalent residue
no configuration variants are populated
1,6anhGlcN	hex	ald	0	0	?2122h_1-6_2*N211112	2-amino-1,6-anhydro-2-deoxyglucose
no configuration variants are populated					xnoodx (pyranose), xnodox (furanose)
6dTal3N	hex	ald	0	0	?1112m_3*N111113	3-amino-3,6-dideoxytalose
no configuration variants are populated					Aonood (acyclic), oonodd (pyranose), oondod (furanose)
ManN3N	hex	ald	0	0	?1122h_2*N_3*N111112	2,3-diamino-2,3-dideoxymannose
no configuration variants are populated					Annooo (acyclic), onnodo (pyranose), onndoo (furanose)
1dThre3N-ol	tet	ol	0	0	m12h_3*N3112	3-amino-1,3-dideoxythreitol
no configuration variants are populated					dono (acyclic)
LyxN2CMe-onic	hex	opn	0	0	A512h_2*N_2*C001123	2-amino-2-deoxy-2-C-methyllyxonic acid
no configuration variants are populated					anoood (acyclic)
Lincose1SMe6N	non*	ald	0	0	a211222m_1*SC_6*N111111133	6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide)
no configuration variants are populated					hooodnodd (pyranose), hoodonodd (furanose)
Tal-ol	hex	ol	0	0	h1112h211112	talitol
no configuration variants are populated					oooooo (acyclic)
TalA	hex	ald	0	0	?1112A111110	taluronic acid
no configuration variants are populated					Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose)
LDmanHep-ol	hep*	ol	0	0	h11221h2111112	L-glycero-D-manno-heptitol
no configuration variants are populated					ooooooo (acyclic)
Subst5	*		0	0	@Subst5	alias: another substituent
no alias variants are populated
6dglcHep	hep	ald	0	0	?2122dh1111122	6-deoxy-gluco-heptose
no configuration variants are populated					Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose)
AllA	hex	ald	0	0	?2222A111110	alluronic acid
no configuration variants are populated					Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose)