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

Operations on all residues: Expand all Collapse all Filter to the last years

To re-sort the list click the according column name.

Residue	Size	Type	Abundance	Structures	WURCSProton count / Atom types / Stereocode	Description
Glc	hex	ald	34368	17600	?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			23612 9266 606 236 143 111 87 84 70 58 43 28 11 6 4 2 1	13774 5088 369 228 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 121220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodo 221220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodo 021220 3 variants possible; use an icon →   ?oo??o 021220 2 variants possible; use an icon →   oooodo 343440 6 variants possible; use an icon →   ?oo??o x43440 2 variants possible; use an icon →   oooodo 443440 4 variants possible; use an icon →   ?oo??o 343440 2 variants possible; use an icon →   oooodo x43440 2 variants possible; use an icon →   ?oo??o 221220 2 variants possible; use an icon →   ?oo??o 121220 4 variants possible; use an icon →   ?oo??o 443440 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodoo 121220 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodo 112110 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodoo 221220 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodo 212110 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodo x12110
Ac	mva*		24815	11487	*OCC/3=O03	acetic acid
Ac			24815	11487	[CH3][C](=O)O   ad 00
Man	hex	ald	24229	6215	?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			18322 3817 723 483 238 175 138 127 47 43 32 29 19 15 10 4 2 2 1 1 1	4545 2533 232 283 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 211220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodo 111220 2 variants possible; use an icon →   oooodo 433440 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodo x11220 4 variants possible; use an icon →   ?oo??o 433440 3 variants possible; use an icon →   ?oo??o x11220 2 variants possible; use an icon →   oooodo 333440 2 variants possible; use an icon →   ?oo??o 211220 2 variants possible; use an icon →   oooodo x33440 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodo 122110 4 variants possible; use an icon →   ?oo??o x33440 4 variants possible; use an icon →   ?oo??o 333440 2 variants possible; use an icon →   ?oo??o 111220 2 variants possible; use an icon →   ?oo??o 122110 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1   ooodoo 111220 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1   ooodoo 211220 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodo 222110 3 variants possible; use an icon →   ?oo??o x22110 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodo x22110 2 variants possible; use an icon →   ooodoo 433440 2 variants possible; use an icon →   ooodoo 333440
Gal	hex	ald	17456	9308	?2112h111112	galactose
b-D-Galp a-D-Galp b-D-Galf ?-D-Galp a-D-Galf ?-?-Galp b-D-Gal? ?-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			8065 5670 2000 452 183 132 131 131 120 109 107 95 67 55 41 33 29 18 10 8	5381 3790 1055 227 144 48 98 126 77 53 52 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 121120 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodo 221120 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodoo 121120 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodo x21120 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodoo 221120 2 variants possible; use an icon →   oooodo x43340 2 variants possible; use an icon →   ?oo??o 121120 3 variants possible; use an icon →   ?oo??o x21120 2 variants possible; use an icon →   oooodo 343340 2 variants possible; use an icon →   ooodoo 343340 2 variants possible; use an icon →   ?oo??o 221120 2 variants possible; use an icon →   oooodo 443340 6 variants possible; use an icon →   ?oo??o x43340 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1   ooodoo x21120 4 variants possible; use an icon →   ?oo??o 343340 4 variants possible; use an icon →   ?oo??o 443340 2 variants possible; use an icon →   ooodoo x43340 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodo 112210 2 variants possible; use an icon →   ooodoo 443340 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodo x12210
GlcN	hex	ald	13365	8227	?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			8109 4216 433 342 76 54 41 27 20 20 15 10 1 1	5829 3702 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 121220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodo 221220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodo x21220 3 variants possible; use an icon →   ?no??o x21220 2 variants possible; use an icon →   ?no??o 121220 2 variants possible; use an icon →   ?no??o 221220 2 variants possible; use an icon →   onoodo 343440 4 variants possible; use an icon →   ?no??o 343440 2 variants possible; use an icon →   onoodo x43440 2 variants possible; use an icon →   onoodo 443440 6 variants possible; use an icon →   ?no??o x43440 4 variants possible; use an icon →   ?no??o 443440 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onoodo 112110 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onoodo 212110
Rha	hex	ald	11192	6455	?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?			9303 661 520 161 134 128 115 81 33 19 17 4 3 3 3 3 2 1 1	5676 283 462 64 85 107 68 81 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 122110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodd 211220 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd 222110 2 variants possible; use an icon →   oooodd x33440 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd x22110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodd 111220 2 variants possible; use an icon →   oooodd 433440 3 variants possible; use an icon →   ?oo??d x22110 2 variants possible; use an icon →   ?oo??d 122110 2 variants possible; use an icon →   oooodd 333440 6 variants possible; use an icon →   ?oo??d x33440 2 variants possible; use an icon →   ?oo??d 222110 4 variants possible; use an icon →   ?oo??d 433440 4 variants possible; use an icon →   ?oo??d 333440 3 variants possible; use an icon →   ?oo??d x11220 [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O   Aooood 022110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodd x11220 [CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1   ooodod 222110 2 variants possible; use an icon →   ?oo??d 211220
P	nsu*		10159	5491	*OPO*/3O/3=O	phosphoric acid
P			10159	5491	[1P](O)(O)(O)=O   a 0
Subst	*		8832	8547	@Subst	alias: another substituent
undecaprenol 2-aminopyridine O-antigen quillaic acid lineolon dolichol 3-aminopropanol delphinidin O-methyl phosphamide (OHPO(NH2)OMe) digitoxigenin bayogenin isorhamnetin β-sitosterol genistein quinovic acid 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 5-aminopentanol 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 4-nitrophenol alaninol gypsogenic acid pergularin primulagenin A 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 caudatin cholest-5-ene-1β,3β,16β,22S-tetrol D-mandelonitrile emodin hydroquinone L-alaninol narthogenin propanolamine sarsasapogenin 2-aminobenzamide 6-mercaptohexan-1-ol biotin eriodictyol eugenol gitogenin gitoxigenin 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 5,6,8-trihydroxy-7-amino-hexanoic amide 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-aminopentanol= SMILES NCCCC{1}CO 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 6-hydroxyhexanoic acid 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 6-sulfanylhexanol 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 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 hexadecanol hispidulin hosenkol A kijanolide lariciresinol laricytrin limocitrin liquiritic acid mogrol naphthalene-1,8-diol neogitogenin neuraminic acid 1,5-lactam 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 (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (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-azidoethanol 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 dithiohexanol epicoccamide aglycon epipyrone aglycon F-16438 A aglycon halorosellin B aglycon 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 uracil 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 11,14-icosadienoic 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 2R-hydroxynonadecanoic 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 beta-alanine blumenol bupleurogenin A burnettramic acid A aglycon camelliagenin E cinnamyl alcohol citronellal conduritol A cosmosporaside C, D, E aglycon crotonic acid cynajapogenin A cytogenin cytosine 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 hyenic acid 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 nonacosanoic 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 > < untitled 20 > soyasapogenol B spirolaxine spirost-5-en-3β,14α-diol surculoside aglycon syringic acid tamarixetin taxifolin timosaponin E1 aglycon toralactone tracheloside aglycon trans-resveratrol 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 (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-deoxy-1-methyl-phSphC18 1-methylindolyl-3-acetothiohydroximate 1-naphthylcarbamic acid 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-(4-methylphenyl)-undecanoic 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-(2,3-dihydroxypropylsulfanyl)acetic acid 2-(hydroxymethyl)-3-propylphenol 2-(hydroxymethyl)-4-nitrotoluol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-(tetradecyl)hexadecanol 2-azidoacetic acid 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-oxoethylideneamino uracil 2-oxopropylideneamino uracil 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-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 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid 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 4,8,12,16,20-pentamethylheptanol 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-(dimethylamino)phenyl]diazenyl}phenol 4-amino-2-hydroxybutanol 4-aminophenol 4-chlorophenyl carbamic acid 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 4-pyridylcarbamic acid 4S-methylheptacosanol 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 5-oxovaleric acid 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid 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 8-phenyloctanoic 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 acetonyl 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 b-alanyl-DNCP 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 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 dT(6-4)T dumortierigenin echioidinin elaeicolaside A aglycon elenolic acid derivative emodinanthrone enoxolone 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 hexadecenol holacurtine aglycon holocalin hongguanggenin honokiol hydroquinone TIIA hydroxyphthioceranic acid hydroxyphthioceranoic 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 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 morphine morusin mycol-11E-enic acid mycolate derivative mycolate derivative B mycophenolic acid mycosporine myrothecoside aglycon myxol N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine N-(4-aminobutyl)-2,3-dihydroxypropanamide N-methyl-L-proline 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 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 propane-1,3-diol 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 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 xanthone 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-azido-1-deoxy-b-D-glucopyranose 1-deglucosylpenstemonosidic acid aglycon 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-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-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-hexacos-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-(2,4-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-adamantylethanol 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-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-methoxyphenyl)-propan-1-ol 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-aminohexanol 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 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-pentamethyltricosanol 4-(2-aminoethyl)phenol 4-(2-hydroxypropyl)phenol 4-(2-nitroethyl)phenol 4-(4-nitrophenylazo)aniline 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-(t-butyl)-benzoic alcohol 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-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-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 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-phenylpentan-1-ol 5-trifluoromethyl-1,2-dihydropyridin-2-ol 5-trifluoromethylpyridone 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-methoxyphenyl)-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-methoxylphenyl)-octanoic acid 8-(4-methylphenyl)-octanoic acid 8-(4-trifluoromethylphenyl)-octanoic acid 8-(trifluoroacetamido)octanol 8-amino-1-octanol 8-amino-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-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 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-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 crotyl alcohol 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 divicine dodec-2E-enoic acid dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol dodecan-2-ol dodecane-1,11S-diol 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 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-6Z,9Z-dienoic acid hexadec-7Z-enoic acid hexadec-9Z-enoic acid hexadecane-1,15-diol hexadecane-1,16-diol 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 icos-11Z-enoic acid 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 khafrefungin 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 mycolate (C80) 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-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 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 oxycarbonylaminoethanol 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 prediodate-oxidized fucose 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-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 V 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 thiophosphoric acid thregalose-lipid threo-coniferyl-pinoresinol derivative thunaloside aglycon thymine 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 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 50 47 45 44 42 41 41 40 40 39 35 34 34 33 31 31 31 31 31 30 30 29 28 28 27 27 26 25 24 24 24 24 23 23 22 22 22 22 21 21 21 20 20 20 19 19 19 19 19 19 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 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 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 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 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 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 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	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 NCC{1}CO    SMILES C(CN){1}CO    SMILES O{1}CCCN  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 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{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 O{3}[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C)[C@@]3(C)CC4  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 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 NCCCCC{1}O    SMILES NCCCC{1}CO    SMILES O{1}CCCCCN  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 C1=C{1}C(=CC=C1[N+](=O)[O-])O  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 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 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 O{1}C1=CC={4}C(O)C=C1  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}CCCCCCS  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 C[C@@H]1[C@]2(OC[C@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O){2}[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H]  SMILES O=C1OCC([C@H]2{16}[C@@H](O)C{14}[C@]3(O)[C@]4([H])CC[C@]5([H])C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)=C1  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({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)({29}C(O)=O)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O{7}C1=CC2=C(C({3}C(O)=C(C3=CC={54}C(O){53}C(O)=C3)O2)=O){5}C(O)={6}C1O  SMILES C[C@]12CC[C@H]3[C@@H](CC{5}[C@@]4(O)[C@]3(C=O)CC{3}[C@H](O)C4){14}[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O  SMILES O=C1C(C2=C{53}C(O)={54}C(O)C=C2)=COC3=C1C=C{7}C(O)={8}C3  SMILES C{23}[C@H](CCCCCCCCCCCCCCCC1=C({1}C(O)=O){3}C(O)=CC=C1)O  SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1  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)[C@@](C(C)=O)([H])CC4)=O)C  SMILES COC1={53}C(O)C=C(C2=CC(C3={5}C(O){6}C={7}C(O){8}C=C3O2)=O)C=C1  SMILES O{3}[C@@H]4C/C3=C/C=C1\[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C)C(C)C)C)C)[C@@]3(C)CC4  SMILES C/C(C)=C\CC/C(C)=C/{1}CO    SMILES C/C(CC/C=C(C)\C)=C\{1}CO    SMILES CC(=CCC/C(=C/{9}CO)/C)C  SMILES O{3}C1=C(C2=CC(OC)={54}C(O)C(OC)=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1  SMILES [H][C@]1(O[C@](OCC2=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 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 C[C@]12CC{3}[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C3CC[C@@]5([C@H]4CC(CC5)(C)C){28}C(=O)O)C)(C)C)O  SMILES O=C(C1=C(C={7}C(O){6}C(O)={5}C1O)O2)C=C2C3=CC={54}C(O)C=C3  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]4CC(C)(C)C{22}[C@H]5O  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 O={9}C(O)/C=C/c1cc{4}c(O)cc1  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]5{25}C(C)(O)C)CC[C@](C)4[C@@](C)3C{6}[C@H](O)C12    SMILES C[C@H](CC{24}[C@@H](O){25}C(C)(C)O)C4{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@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@](C)({30}CO)C{22}[C@H]5O)([H])[C@@](C)({23}CO){3}[C@@H](O)CC1  SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO)[C@@]1([H])NC(=O)N2  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@@](C)(C=O)CC[C@@](CO5)6{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)C{7}[C@H](O){8}[C@@]2(O)C)O  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({1}[C@H](O)C{3}[C@@H](C5)O)C)C)O{22}C1(CCC(=C){26}[CH2]O)O  SMILES C/C=C(N=C=S)/{1}C(=O)O  SMILES C[C@@H]1CC[C@@]2([C@H]({17}[C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC{3}[C@@H](C6)O)C)C)O)C)OC1  SMILES CC(C1=CC={4}C(O)C=C1)=O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@]({30}C(O)=O)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C/C(=C\CNC1=NC=NC2=C1{7}NC=N2)/{13}CO  SMILES O{8}CCC1=CC={4}C(O)C=C1  SMILES {1}NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H]({7}N){8}CO  SMILES C[C@]5(C)C{22}[C@H](O)[C@]4({28}CO){16}[C@@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES O{7}C(C=C(OC1=O)C(C=C1)=C2)={6}C2O  SMILES COC{1}[C@@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3{6}[C@@H](O){5}[C@H](O)[C@@H]2C  SMILES O=C(C1=C(O/2)C={7}C(O)C={5}C1O)CC2=C3C={54}C(C(OC)=CC/3)O  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 C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CC{3}C(O)[C@]3(C){19}CO  SMILES C[C@]1({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)({29}CO){21}[C@@H](O){22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@](C)({26}CO)O3)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC{3}[C@H](O)C6  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)CC[C@@H]4C(CO5)=CC5=O)([H])C1  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)C[C@@H](O){3}[C@H](O)C5  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 [H][C@]1(O[C@@]2(O{26}[C@@H](O)[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@]1({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@]({29}CO)(C)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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(C)=C/CCC(C)C3{16}C(O)CC4(C)C2{7}C(O)/C=C/1C(CC{3}C(O)C1(C)C)C2(C)CCC34C  SMILES O=C(C(C=C{54}C(O)=C1)={52}C1O)/C=C/C2=CC={4}C(O)C=C2  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 COC1=CC(C2=[O+]C3=C{7}C(O)=C{5}C(O)=C3C={3}C2O)=C{53}C(O)={54}C1O  SMILES O=C(C1={6}C(C={4}C(C={2}C1O)O)O)CCC2=CC={54}C(O)C=C2  SMILES C[C@]1({30}C(OC)=O)CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@]5({23}CO)C  SMILES O{54}C1={53}C(O)C=C(C=C1)/C=C/C2=C{5}C(O)=C{3}C(O)=C2  SMILES O{3}[C@H]1{2}[C@@H](O)C[C@@]2(C)C(CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@]4([H])CC(C)(C)CC5)[C@]1(C){23}CO  SMILES C[C@@]12C(CC[C@]3(C)[C@]2([H])CC[C@@]4(OC5)[C@@]3(C)C{16}[C@@H](O)[C@]65C4CC(C)(C)CC6)C(C)(C){3}[C@@H](O)CC1  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 O=C1C2=CO{1}[C@@H](O)[C@H](C=C)[C@]2([H])CCO1  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)CC=C2{10}CO)O  SMILES C[C@H]1CC[C@@]2(O[C@@]3([H])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)C3[C@@H]2C)NC1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(CO5)=CC5=O)=CC{14}[C@]4(O)[C@]3([H])CC[C@@]([H])2C1  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 {4}O[C@H]1C{6}[C@@H](O)/C({2}[C@H](O){3}[C@H]1O)=C\C#N  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({1}[C@H](O)C{3}[C@@H](C5)O)C)C)O{22}C1(CC[C@@H](C){26}[CH2]O)O  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(O{26}[C@@H](O)[C@H](C)CC6)O2  SMILES O{8}C{7}C(O)c1cc{4}c(O){3}c(O)c1    SMILES O{8}C{7}C(O)c1ccc(O)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 O=C1C=C(C2=CC=C(OC)C=C2)OC3=C1{5}C(O)=C{7}C(O)=C3  SMILES O=C1C=C(C2=CC=CC=C2)OC3=C1{5}C(O)={6}C(O){7}C(O)=C3  SMILES C/C(CCNC1=NC=NC2=C1{7}NC=N2)/{13}CO  SMILES C[C@@H]1CC[C@]2(O[C@@]3([H])C[C@@]([C@@]4(C)[C@@]3([H])[C@@H]2C)([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O)OC1    SMILES O{1}c1cc{4}c(O)c2c1ccc{5}c2O  SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C)(C1=C{4}C(O)={3}CC(O1)=O)C)C){27}CO)C  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H]){11}[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  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 O[C@H]({3}[CH](O){53}O)C(O)=O  SMILES CCC(C)/C=C/CCCC(C){7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES O{1}[C@H]1/C(C(C({11}C(O)=O)=CO1)C{7}C(O)=O)=C/{10}CO  SMILES CCCCCCCCCCCCCCCC1=C({7}C(O)=O){2}C(O)=C{4}C(O)=C1  SMILES N[C@@H]1C[C@H](N){4}[C@@H](O)[C@H](O){6}[C@H]1O    SMILES N{1}[C@H]1{2}[C@H](O)[C@@H](O){4}[C@H](O)[C@@H](N)C1  SMILES [H][C@]1(O[C@@]2(OC[C@@H](C){24}[C@H](O){23}[C@@H]2O)[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])C{12}[C@@H](O)[C@]4(C)[C@]13[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)CC{3}[C@H](O)C5  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 O=C1C(C2=CC={54}C(C=C2)O)=COC3=C1{5}C(O)={6}C(O){7}C(O)=C3  SMILES C=C{3}C(C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C({20}CO)/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)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5  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 [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 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@]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(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[C@H]3[C@@H](CC[C@@]4([H])[C@]3(C=O)CC{3}[C@H](O)C4){14}[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O  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)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C1=CC=C(C=C1)C=C{9}CO  SMILES CC1=CCC[C@@]2([H])[C@](C)(CC{13}[C@@](C=C)(O)C)[C@@H](C)C{6}[C@H](O)[C@]12C  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={5}C(O)C(C{2}C(O)O1)=O  SMILES C[C@@]12[C@@]([H])(C[C@@]3([H])[C@]2([H])[C@H](C)[C@]4([H])N3C[C@@H](C)CC4)[C@@](CC[C@]5([H])[C@@]6(CC{3}[C@H](O)C5)C)([H])[C@]6([H])CC1  SMILES O=C1C(C2=CC=C(OC)C=C2)=COC3=C1C=C{7}C(O)=C3  SMILES C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3({19}CO)C)O)C3CC=C2C1)C=C    SMILES COC1={4}C(O)C=CC(C[C@H]2COC([C@@H]2CC3=CC(OC)={54}C(O)C=C3)=O)=C1  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)({29}CO)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@]({30}C(O)=O)(C)CC[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  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}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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{17}C(C(CC)C)C(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 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C{6}[C@@H](O)[C@H]5[C@]4(C)C{2}[C@H](O){3}[C@H](O)[C@]5({23}CO)C  SMILES C=C1{21}C(=O)O[C@@H](CCCCCCCCCCCCC{18}[C@H](C)O)[C@@H]1C(=O)O  SMILES c2ncc1nc{9}[nH]c1n2    SMILES N{6}C1=C2C(N=C{7}N2)=NC=N1    SMILES N{6}C1=C2C({9}NC=N2)=NC=N1    SMILES N{6}C1=C2C({3}NC=N1)=NC=N2  SMILES CC1(C){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 COC1={4}C(O)C(OC)=CC(/C=C/{9}CO)=C1  SMILES C[C@@]({24}CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC(C)(C)CC1=O  SMILES O=c1cc(-c2c{53}c(O){54}c(O){55}c(O)c2)oc2c{7}c(O)c{5}c(O)c12  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{6}C1=C(OC)C=C2C[C@H]({152}CO)[C@@H]({153}CO)[C@H](C3=CC(OC)={54}C(O)C(OC)=C3)C2=C1OC  SMILES C[C@]1({19}C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C{16}CO)C3  SMILES C[C@@]1({23}C(O)=O){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)3CC[C@@]12[H]  SMILES O{4}C1=CC={1}C(O){2}C(O)=C1  SMILES C1=C{1}C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O  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 O={10}C(O)CCCCCCC{2}[C@H](O){1}C(=O)O    SMILES O=C(O)CCCCCCC{2}[C@H](O){1}C(=O)O  SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1  SMILES NCCC{1}CO    SMILES NCCCC{1}O  SMILES C(CCC(=O)O)C{6}CO    SMILES {6}C(O)CCCCC(=O)O    SMILES O={2}C(O)CCCC{1}CO    SMILES O={1}C(O)CCCC{6}CO  SMILES C/C(C)=C\CC{6}[C@@](C)(O)C=C  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 O=C1C=C(OC2=C1{5}C(O)=C{7}C(O)=C2)C3=CC=CC=C3  SMILES O=C1C=C(C2=CC={54}C(O)C(OC)=C2)OC3=C{7}C(O)=C{5}C(O)=C13  SMILES O{54}c2ccc(/C=C\c1c{3}c(O)c{5}c(O)c1)cc2  SMILES C[C@@]({24}CO)([C@](CC[C@@]([C@@]1(CC[C@]2({22}[C@H](O)CC(C)(C[C@]2(C1=C3)[H])C)C)C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O  SMILES COC1=CC(/C=C/{9}CO)=C{3}C(O)={4}C1O  SMILES C/C(C)=C\CC{20}[C@](C)(O)C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]2(C)CC{3}[C@H](O)[C@@](C)(C)C2CC[C@]34C  SMILES C[C@]12C{2}[C@@H](O){3}[C@H](O)CC1=CC[C@H]1C(=O)O[C@@H]3CO[C@]4(C)OC=C(CC[C@@H]12)[C@H]34  SMILES O{22}[C@@H]1[C@@]({16}[C@@H](O)C2)({28}CO)[C@](CC(C)(C){21}[C@H]1O)([H])C3=CC[C@@]([C@](CC{3}[C@@H]4O)(C)[C@]5([H])[C@]4(C){23}CO)([H])[C@](CC5)(C)[C@@]32C  SMILES CC1=C[C@@H]2[C@]([C@@]3(C){4}[C@H](O){3}[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1OC(CC(C)C)=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 O{1}P(CCNC{5}CO)(O)=O  SMILES O=C(C1=CC={54}C(O){53}C(O)={52}C1O)/C=C/C2=CC={4}C(O){3}C(O)=C2  SMILES CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCC(C)C(C)OC)CC(CCCCCCCCCCCCCCCCc1ccc{1}(O)cc1)OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCCC  SMILES O{54}C1=C(OC)C=C(C2C3COC(C4=CC(OC)={104}C(O)C=C4)C3CO2)C=C1  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])CC(C)(C)C{22}[C@H](O)[C@@](CO5)6{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES N{1}CCC{4}CN  SMILES CC1=NC=C(C({54}CO)={3}C1O){55}CO  SMILES O{54}c2ccc(CCCC{5}[C@@H](O)CCc1cc{104}c(O){103}c(O)c1)c{53}c2O  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CN[C@H]6C(=O)N[C@@H]4Cc1ccc(cc1)Oc%11cc3cc(Oc2ccc(cc2Cl)C(O)C%10NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC4=O)c5cc(cc(O)c5Cl)Oc7cc6ccc7O)c8cccc(c8)c9{1}c(O)cc(O)cc9[C@@H](C(=O)O)NC%10=O){2}c%11O  SMILES C[C@]12CC{3}[C@H](O)C[C@H]1CC[C@]34[C@@H]2CC[C@@]5(C)[C@@]3(CC=C5C6=CC(OC6)=O)O4  SMILES O{3}[C@@H]1[C@H](OC2=C{7}C(O)=C{5}C(O)=C2C1=O)C3=C{53}C(O)={54}C(C=C3)O  SMILES CCCCCCCCCC(C){8}C(O)CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCC{11}[C@@H](O)CCCCCCCCC{1}C(=O)O  SMILES C/C=C/CC[C@H]1CC2=C(C(O1)=O){8}C(O)={7}C(O){6}C(O)=C2  SMILES C/C(CC/C=C(CC/C=C({12}CO)\C)\C)=C\{1}CO  SMILES C{12}C(O)c2cccc3nc1c({11}C(=O)O)cccc1nc23  SMILES O{2}C1={3}C(O)C2=CC=CC=C2{1}N1  SMILES O=C1C{2}C(O)C/C={5}C1/O  SMILES O{7}C1=CC2=C(C=C1)N(C(=O){2}C(O2)O){4}O    SMILES O{7}C1={8}C(O)C2=C(C=C1)N(C(=O){2}C(O2)O){4}O    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 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)C[C@@H](O){3}[C@H](O)C5  SMILES CC1(C)C{22}[C@@H](O)[C@]2({28}C(O)=O){16}[C@H](O)C[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@]5(C=O)C  SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@@]5({24}CO)C  SMILES O={1}C(O)C(C{4}CO)=C    SMILES C=C(C{4}CO){1}C(=O)O  SMILES CC1=CC(OC2=C1C=C{7}C(O)=C2)=O  SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1  SMILES C{3}C(CC/C=C(CC/C=C(C)/C)\C)(O)C=C  SMILES O=c1c(-c2cc{54}c(O)cc2)coc2c{7}c(O){6}c(O)cc12  SMILES O=C(C1=C(C={7}C(O){6}C(O)={5}C1O)O2){3}C(O)=C2C3=CC={54}C(O)C=C3  SMILES O{6}CCCCCCS  SMILES O=C1CC(C)([C@H](C(C)=C1)/C=C/{9}[C@@H](C)O)C  SMILES C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CC{3}C(O)[C@]2(C){19}CO)=C1C3=O  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){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@]12C([C@@](C)({3}[C@H](CC2)O){23}CO)CC[C@@]3([C@@]1(CC[C@@]45OC[C@]6([C@H]5CC(C)(CC6)C){16}[C@H](O)C[C@]43C)[H])C  SMILES CC/C=C\C{1}CO  SMILES O{4}[C@H]1C[C@@](C)(O)[C@H](C(OC)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12  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)C/C=C/{25}C(C)(O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O=C1CC(C)([C@H](C(C)=C1)CC{9}[C@@H](C)O)C    SMILES {51}O{1}C(=O)O  SMILES CCCCCCCCCCCCCCC/C=C/{2}[C@@H](O){1}C(O)=O  SMILES O=C1C2=C(C=C(C)C={1}C2O)C(C3=C1{8}C(O)=CC=C3)=O  SMILES C[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 C/C(=C/CNC1=NC=NC2=C1{7}NC=N2)/{14}CO  SMILES C[C@]12C{3}[C@@H](O)CC[C@]1(C)[C@]3(C)[C@@]({14}[C@](CC[C@@H]4C(C)=O)(O)[C@]4(C)[C@H](OC(C5=CC=CC=C5)=O)[C@H]3OC(C)=O)(C)CC2  SMILES C/C(C{11}CO)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(C{61}CO)\C)=O)O)=O)O)=O  SMILES COC1=C2C(=CC(=C1)CC{10}CO)C=C(O2)C3=CC4=C(C=C3)OCO4    SMILES C/C(C)=C\CC1={7}C(O)C={5}C(O)C2=C1O[C@@H](CC2=O)C3=CC={54}C(O)C=C3  SMILES O=C1{3}C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3  SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C)(C1=CC({3}C={2}C(O)O1)=O)C)C){27}CO)C  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC=C2{10}CO)O  SMILES C=C[C@H]1{6}[C@H](O)OC=C2C1=CCOC2=O  SMILES O=c2c1c{7}c(O)ccc1oc3{4}c{3}c(O){2}c{1}c(O)c23  SMILES O=C1C2=CC(OC)={7}C(O)C=C2OC=C1C3=CC={54}C(O)C=C3  SMILES O=c1cc(-c2cc{54}c(O){53}c(O)c2)oc2{8}c(O){7}c(O)c{5}c(O)c12  SMILES O=C(O)Cc1c{1}[nH]c2ccccc12    SMILES O={9}C(O)Cc1c{1}[nH]c2ccccc12    SMILES O={11}C(O)CC1=CNC2=C1C=CC=C2  SMILES O=C(C1=C({8}C(O)={7}C(O){6}C={5}C1O)O2)C=C2C3=CC={54}C(O)C=C3  SMILES C[C@]1(C2=CC[C@]3([C@@]1(C)CC[C@@]4([C@]3(C)CC{3}[C@@H](C4(C)C)O)[H])[H])C{16}[C@@H]([C@@]5([C@]2(CC(C)(CC5)C)[H]){28}CO)O  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 C=C1{21}C(=O)O[C@H](CCCCCCCCCCCCC{18}[C@@H](C)O)[C@H]1C(=O)O  SMILES O=C(O)C1=C{51}[N+]([H])=CC=C1  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}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]    SMILES O=C(O){1}C(=O)O  SMILES {151}O/N=C({51}S)/CC1=CC=CC=C1  SMILES O{17}C(/C(C)=C/C({21}C(O)C(CC)C)C)C(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=C1CC(OC2=C1{5}C(O)=C{7}C(O)=C2)C3=CC=CC=C3  SMILES C{20}[C@]1(O)[C@H](/C=C(C)/C)CO[C@]2(C3)OC[C@]43[C@]5(C)CC[C@H]6C(C)(C){3}[C@@H](O)CC[C@@](C)6[C@H]5CC[C@@H]4[C@@H]12    SMILES O{6}[C@H]1[C@H](C({11}C(O)=O)=CO{1}[C@H]2O)[C@H]2C({10}CO)=C1  SMILES CC(C(N){1}C(=O)O)C(O)c1ccc(O)cn1  SMILES [H][C@]1(O[C@](OCC2=C)({23}[C@@H](O){24}[C@H]2O)[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 [H][C@]1(O[C@](OCC2=C)({23}[C@@H](O)C2)[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 O{4}[C@H]1C[C@@](CC(C)=O)(O)[C@H](C(OC)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12    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  SMILES C[C@]1({24}CO){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@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES COc1cc([C@H]2OC[C@@H]3[C@H](c4cc{4}c(O)c(OC)c4)OC[C@H]23)cc{54}c1O  SMILES COC1=CC([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)={104}C(O)C(OC)=C4)[C@@]3([H])CO2)=CC(OC)={54}C1O  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@]25/C=C\[C@]34OO5  SMILES O=C1C(C=C{7}C(O)=C2)=C2O[C@H](C3=CC={54}C(O)C=C3)C1  SMILES C[C@@H]([C@@H](C)O){1}C(=O)O  SMILES CCCCCCCCC{9}C(O)(C)/C=C/C/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES C[C@H]({3}N[C@H]({1}C(O)=O)C){5}C(O)=O  SMILES [C-]#[N+]/C=C/c1cc{4}c(O)cc1  SMILES C[C@H](CC(=O){1}O)N    SMILES C{3}[C@@H](N)C{1}C(O)=O  SMILES C{53}C({52}[C@@H](O)CC1={7}C(O)C=C2C(C=CC(O2)=O)=C1)(O)C    SMILES CC(C)(C1CC[C@@]([C@](C2)3{30}CO)4C){3}[C@@H](O)CC[C@]1(C)[C@@]4([H])CC[C@]3([H])[C@@H]({20}[C@@](C)(O)C/C=C/{25}C(C)(O)C)C2=O  SMILES O{16}CCCCCCCCCCCCCC{2}C(O){1}C(O)=O  SMILES O{1}C1=CC(Cl)=C(Cl)C=C1Cl  SMILES C(C(C(CC(C(=O)O)N)O)N){2}C(C(=O)O)N    SMILES C(C(C(C{7}C(C(=O)O)N)O)N){2}C(C(=O)O)N    SMILES N{2}C(CC(N)C(O)CC(N)C(=O)O)C(=O)O  SMILES ClC1=CC={1}C(O)C(Cl)=C1  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)C{22}[C@H](O)[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES [H][C@]1(O[C@@]2(OC[C@H](C){24}[C@H](O){23}[C@@H]2O)[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 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](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 O{1}C{2}[C@@H](N)CCCCCCCCCC  SMILES C[C@@]1({23}CO){3}[C@@H](O){2}[C@@H](O)C[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 O{4}C1=CC=C({7}[CH](O){8}CO)C={3}C1O  SMILES N{1}C1=CC=C(Cl)C(Cl)=C1  SMILES C[C@@]1(CCC2[C@@](C)(CCC([C@@]3({19}CO)C)=O)C3CC=C2C1)C=C  SMILES CC(CCC{32}(O){33}C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4CCC3[C@@]2(C)CC1  SMILES N{1}CCCNCCC{7}CN  SMILES O={8}C(O)NCC1=CC={4}C(O)C=C1  SMILES C/C(C)=C\C(=O)C[C@H]5C(=O)OC4C[C@]3({27}CO)/C2=C/CC1[C@](C)(CC{3}[C@@H](O)[C@@]1(C){30}C(=O)O)C2C{12}[C@H](O)[C@@]3(C)C45  SMILES C/C1=C(CC{53}C(C)O)/C(C)(C)C{5}C(O)C1  SMILES [H][C@]1(O[C@@]2(OCC(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 C=CCc1cc2c(c{5}c1O)OCO2  SMILES OC{2}C{3}(C(C(C(CCO)O)O)O)O  SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES C1=C{7}C(=CC2=C1C=CC(=O)O2)O  SMILES O=C1C2=NC=C(C){8}NC2=NC(N1)=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 C/C=C/C#CC#CCC{1}CO  SMILES C=C{1}C(=O)O  SMILES C=C1{21}C(=O)O[C@@H](CCCCCCCCCCCCC{18}[C@@H](C)O)[C@H]1C(=O)O  SMILES O{6}C(C=C1/2)={5}C(O)C=C1CC(C([O-])=O)[N+]2=C/C=C3C=C({20}C(O)=O)NC({19}C(O)=O)C/3  SMILES CC/C=C/C=C/CCC1=C({7}C(O)=O){2}C(O)={3}C{4}C(O)=C1  SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]4CCC3/C2=C/{6}[C@@H](O){5}[C@@]1(O)C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C  SMILES C[C@]12CC{3}[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C){28}C(=O)O){27}C(=O)O)C)(C)C)O    SMILES CC1(C)CC[C@]2({28}C(O)=O){16}[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)({23}CO){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1  SMILES C[C@]12CCC3C({14}[C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C{3}[C@H](CC[C@]35{19}CO)O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]4({20}[C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C  SMILES C[C@]12C{4}[C@@]3([C@@H]4C{1}[C@]1([C@@]4([C@H](O2)O3){8}CO)O)O  SMILES O=C1OCC([C@H]2CC{14}[C@]3(O)[C@]4([H])CC[C@]5([H])C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])C{12}[C@@H](O)[C@]23C)=C1  SMILES O=C1{3}C(O)=C(C2=CC={54}C(O){53}C(O)=C2)OC3={8}C(O){7}C(O)=C{5}C(O)=C31  SMILES CCCCCCCCCCCCCCC{1}CO  SMILES COc1{7}c(O)cc2oc(-c3cc{54}c(O)cc3)cc(=O)c2{5}c1O  SMILES C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H]){17}[C@@H](O)[C@](CC[C@]43C)(CO5)CC[C@@]5([H])[C@@H](C){26}CO)CC{3}[C@H](O)[C@]1({28}CO)C  SMILES C/C3=C/C{17}[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)C[C@]12OC(=O)/C(=C2/O)C(=O)[C@]5(C)[C@H]3/C=C\[C@@H]4{9}[C@@H](O)[C@@H](C)C[C@H](C)[C@H]45  SMILES O{54}C1=C(OC)C=C(C2C(C(CO2)([H])CC3=CC(OC)={104}C(O)C=C3)([H])CO)C=C1  SMILES O{3}C1=C(C2=CC(OC)={54}C(O){55}C(O)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O  SMILES COC1={54}C(O)C=CC(C2={3}C(O)C(C3=C(C(OC)={7}C(O)C={5}C3O)O2)=O)=C1  SMILES O{3}[C@H](C(C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@@]({30}C(O)=O)(C[C@@]3(C2=C4)[H])C)C)C)5C)C)CC[C@]1(C)[C@@]5([H])C4=O  SMILES C[C@@H](CC{24}[C@H](O){25}C(C)(C)O)[C@H]3CC[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC{3}[C@H](O)C1(C)C)[C@]2(C)[C@H](O)C[C@]34C  SMILES O{1}C1=C2{8}C(O)=CC=CC2=CC=C1    SMILES Oc1cccc2ccc{1}c(O)c12    SMILES O{8}c1cccc2ccc{1}c(O)c12  SMILES C[C@@H]1[C@]2(OC[C@@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O){2}[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H]  SMILES O{2}[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1    SMILES O{2}[C@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1  SMILES C[C@]1({24}CO){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)3CC[C@@]12[H]  SMILES C[C@]1({24}CO){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@@](C)5{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O=C1OCC([C@@H](CC2)[C@]3(C){14}[C@@]2(O)[C@@H]4CC{5}[C@](C{3}[C@H](CC5)O)(O)[C@@]5(C)[C@H]4CC3)=C1    SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@]5({23}CO)C  SMILES C[C@]1(C2=CC=C3[C@@]1(C)CC[C@@]4([C@]3(C)CC{3}[C@@H](C4(C)C)O)[H])C{16}[C@@H]([C@]5({28}CO)[C@@]2([H])CC(C)(CC5)C)O  SMILES C[C@@]12C{16}[C@@H]([C@]3({28}CO)C(CC(C)(CC3)C)=C1C=C[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC{3}[C@@H]([C@@]5(C)C)O)[H])[H])O  SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)C{2}[C@H](O){3}[C@H](O)C6  SMILES CCC4(O)C{7}[C@H](O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3{10}[C@H]4O  SMILES CCCCCC{8}[C@@H](O)C/C=C\CCC{1}C(=O)O  SMILES N=C1NCC([C@H](O){2}[C@@H](N){1}C(=O)O){5}N1  SMILES CCCCCC1=C{1}C(O)=C({3}C(O)={4}C1)CCCC  SMILES CCCCC/C=C\C=C\{1}C(=O)O  SMILES C=C[C@H]1{6}[C@H](O)OC=C2{4}[C@@]1(O)CCOC2=O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@](CC[C@]3(O4)[C@]2([H]){11}[C@H](O){12}[C@@H](O)[C@@]5(C)[C@]34CC[C@@]5([H])C(C)=O)([H])C1  SMILES CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C{7}[C@H](O){8}[C@]2(O){10}CO)([H])C({11}CO)=CO1)=O  SMILES COc3cc([C@H]2c1c{3}c(O)c(OC)cc1C[C@@H]({10}CO)[C@H]2{9}CO)cc{54}c3O  SMILES C{9}[C@@H](O)CCc1cc{4}c(O)cc1    SMILES C{9}[C@@H](O)CCc1ccc(O)cc1  SMILES CCCCCCCCC/C=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCCCC/C(C)=C/CCC/C=C/{3}[C@H](O){2}[C@@H](N){1}CO  SMILES O={1}C(O)C{3}[C@H](O)CCC1=CC=CC=C1  SMILES CC(=O)c1{6}c(O)c{8}c(O)c2C(=O)O[C@H](/C=C/C=C/C=O)Cc12  SMILES O{8}C{7}[C@H](N)[C@H](O)[C@H](O)CCC{1}C(O)=O  SMILES O=C1CC(C)({6}[C@@](C(C)=C1)(O)/C=C/{9}[C@H](C)O)C  SMILES C/C(C)=C\CC/C(C)=C/CC/C(C)=C/{1}CO  SMILES CCCCCCCC{3}[C@@H](O)C{1}C(O)=O  SMILES C/C=C/C=C/C=C/[C@@H]1CC2=C({8}C(O)=C{6}C(O)=C2C(O1)=O)C  SMILES c1cc(ccc1{7}[C@@H](C#N)O)O    SMILES c1c{4}c(ccc1{7}[C@@H](C#N)O)O  SMILES N#C{1}C1(O)/C=C\{4}C(O)C1  SMILES C1C[C@@H](NC1){1}C  SMILES O=c1{6}[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5{12}[nH]c4c(Cl)cccc4c56  SMILES N{1}C(=O)CCC2=CC=C(C(I)=C2)O  SMILES C=C1C{8}[C@H]([C@H]2[C@H]({13}CO)C(O[C@@H]2[C@H]3C({3}[C@H](C[C@@H]13)O)=C)=O)O  SMILES C[C@@]12C3=C4C(C(O{15}[C@@H]4O)=O)=C({17}CO){14}C(O)=C3CC[C@@]1([H])C(C)(C)CCC2  SMILES [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C){15}[C@H](O)[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 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 C[C@@]12[C@](CC=C3[C@]2([H])CC[C@](C)(C{16}CO)C3)([H]){4}[C@](C)(O)CCC1  SMILES CC1(C)CC[C@@]2({28}C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC{3}[C@H](O)[C@@](C)({23}C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C{16}[C@H]2O    SMILES C{17}C(O)CCCC{12}C(O)C/C=C/CCCCCCC{1}C(=O)O  SMILES C{18}[C@@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@@H]1{21}C(=O)O  SMILES C{18}[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1{21}C(=O)O  SMILES C=C[C@@]3(C)CC[C@H]1/C(=C\CC2[C@@](C)({19}CO)C(=O)CC[C@]12C)C3  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C=O)[C@@]3([H])CC[C@]4([H])[C@@H]({20}[C@@](C)(O)CC/C=C(C)\C)CC[C@](C)4[C@@](C)3CCC12  SMILES CC(C){24}C(O)({31}CO)CC[C@@H](C)[C@H]1{16}[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)({28}C(=O)O){3}[C@@H](O)C{1}[C@H](O)[C@@]45C[C@@]35CC[C@]12C  SMILES CC(C){24}C(O)({31}CO)CC[C@@H](C)[C@H]1{16}[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)({28}C(=O)O){3}[C@@H](O)C{1}[C@H](O)[C@@]45C[C@@]35CC[C@]12C  SMILES CC(C){24}C(O)({31}CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)({28}C(=O)O){3}[C@@H](O)C{1}[C@H](O)[C@@]45C[C@@]35CC[C@]12C  SMILES C{2}C({52}O)(O)C  SMILES OCC{3}(O)C(O)C(O)=O  SMILES O={7}C(O)C1=C(O)C(O)=C{5}C=C1  SMILES N{2}[C@H]({1}C(O)=O)C{4}[C@@H](N){5}[C@H](O)C{7}[C@H](N){8}C(O)=O  SMILES O=C(OCC1=CC=CC={52}C1O)C2={2}C(O)C=CC={6}C2O  SMILES N=[N+]=NC{2}CO    SMILES [N-]=[N+]=NC{2}CO  SMILES O{6}C1={5}C{4}C(O)=CC(CCCCCCC)=C1{7}C(O)=O  SMILES O{12}[C@H]1[C@@]([C@]({20}[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){3}[C@H]4O)([H]){6}[C@H]3O  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{24}[C@H](O)C5(C)C)CC[C@](C)4[C@@](C)3C{6}[C@H](O)C12  SMILES C[C@H]1CO[C@@]2({23}[C@@H](O){24}[C@@H]1O)[C@@H](C)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C){1}[C@H](O)C{3}[C@H](O)C6)=O)O2  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@H]1{17}[C@@]2(O)[C@@H](O{22}C1(O)CC[C@H]({26}CO)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)CC{3}[C@H](O)C5  SMILES C[C@H]1[C@@H]2[C@H](C[C@]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 O=C(O)CCC{2}[C@H](O){1}C(=O)O    SMILES O={6}C(O)CCC{2}[C@H](O){1}C(=O)O  SMILES O{2}[C@@H]1C[C@@]2(C)[C@H](C(C)(C){3}[C@@H]1O)CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5({28}C(O)=O)[C@H]4C(C(C)(C)CC5)=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@@](C)({23}C(=O)O)C1CC[C@]23C)[C@@H]4{19}[C@]5(C)O  SMILES O=C1OC[C@@H]2{9}[C@H](C3=C([C@H]([C@@H]12)C4=C{53}C(O)={54}C(O){55}C(O)=C4)C=C5OCOC5=C3)O  SMILES O{1}C/C=C(C)/CC/C=C(C)/CCC[C@H](C){12}CO  SMILES CC1(C)CC[C@]2({28}C(O)=O){16}[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]6(C)[C@@H](OC{23}[C@H]6O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])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 O=C1CC(OC2=C1C=CC=C2)C3=CC={54}C(C=C3)O  SMILES C/C(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(C)/{4}C(=O)O)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O  SMILES O{7}C({8}CO)C1=C{3}C(O)={4}C(O)C=C1  SMILES O{1}C1=C{3}C(O)=C(C{8}CO)C=C1  SMILES O{53}C1=CC(C)=C(OC2=C{2}C(O)=CC(C)=C2){4}C(O)=C1  SMILES CCCCCCCCC/C=C/CC/C=C/{3}C(O){2}C(N){1}CO  SMILES O=C1OC2=C({5}C(O)={6}C(O){7}C(O)={8}C2O)C=C1  SMILES CC([C@@H]1CC{14}[C@]2(O){8}[C@]3(O)CCC4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES O=C1OC2=C({5}C(O)=C{7}C(O)={8}C2O)C=C1  SMILES CC(C)c1cc(=O)c2{5}c(O){6}c{7}c(O){8}cc2o1  SMILES C=C1CCC6(OC1)OC5CC4C3CCC2C{3}[C@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  SMILES O=c1oc({9}CO)cc2cc(O)cc(O)c12    SMILES O=c1oc(CO)cc2c{6}c(O)cc(O)c12  SMILES Cc3{7}c(O)c(C)c2OC(c1c{55}c(O)cc{52}c1O)CC(=O)c2{5}c3O  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 C/C(C)=C\CC{6}[C@](C)(O)C=C  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H]){6}[C@@H](O)C=C2{10}CO)O  SMILES C[C@]1([H])C{6}[C@](O)([H])[C@]2([H])C(C=O)=CO{1}[C@](O)([H])C12[H]  SMILES COc2c(C){7}c(O)c1C(=O)OCc1c2C  SMILES O=C1C=C(OC2=C1C=C{7}C(O)=C2)C3=CC=CC=C3  SMILES CC1=C2C=C3C=CC(CCC(NCCCCCCCC{51}O)=O)=[N+]3[B-](F)(F)N2C(C)=C1  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 C[C@]12CC{3}[C@H](O)C[C@H]1CC[C@]34[C@@H]2CC[C@@]5(C)[C@@]3(CC[C@@H]5C6=CC(OC6)=O)O4    SMILES O=c1{6}[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5{12}[nH]c4ccccc4c56  SMILES O{10}CC1=C[C@H]2[C@H]3[C@@H]1{1}[C@H](O)OC=C3C(O2)=O    SMILES C[C@]12C(C{3}[C@@H](O)CC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C  SMILES O{3}[C@@H](C[C@]12[H]){2}[C@@H](C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C){22}[C@H]({23}[C@@H]([C@H](C(C)C)C)O)O)CC[C@@]4([H])[C@]3([H])COC1=O)O  SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C{1}(O)=O  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{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](C(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1  SMILES C[C@H]({22}[C@@H](O){23}[C@H](O)[C@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC([C@@H]4[C@]3(C)C{2}[C@@H](O){3}[C@@H](O)C4)=O  SMILES O{1}C1=CC=CC={2}C1O  SMILES OC(C=C1)=CC=C1[C@@H](O2)[C@@H](C3=C{213}C(O)=CC4=C3[C@@H](C5=C{161}C(O)=CC(O)=C5)[C@H](C6=CC=C(O)C=C6)O4)C7=C2C={263}C(O)C=C7/C=C\C8=CC=C(O)C=C8  SMILES CC[C@@H](CC[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 CCCCC[C@H]1CC2=C({5}C(O)=C({7}C(O)=C2CO1)C)C  SMILES O{1}[C@H]1/C=C\{4}[C@@H](O){3}[C@H](O){2}[C@H]1O  SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O    SMILES COC1=CC(/C=C/C(CC(/C=C/C2=CC={8}C(C(OC)=C2)O)=O)=O)=CC={58}C1O  SMILES O{2}[C@H](C{3}C(=O)O)[C@@]1(C)[C@H]({4}C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@@](C)({17}[C@@H](O)c1ccoc1)C21O[C@@H]1{16}C(=O)O  SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C)(C1=C{4}C(O)={3}CC(O1)=O)C)C)C)C    SMILES O{1}CCCCCCSSCCCCC{2}CO    SMILES O{1}CCCCCCSSCCCCC{12}CO  SMILES O=C1C(N({2}C(O)=C1C(C(CCCCCCCCCCCCC{21}CO)C)=O)C)C  SMILES CCC(CC(/C=C({28}C(O)=O)/C=C(/C=C/C=C/C=C/C=C/C=C/C1=C{4}C(O)={3}C(C(O1)=O))C)C)C  SMILES C{23}[C@H](CCCCCCCCCCCCCC(=O)CC1=C({1}C(O)=O){3}C(O)=CC=C1)O  SMILES O=C3O/C(=C)C(c2c3{8}c(O)c{6}c(O)c2C)C  SMILES O=C(CCc1cc{54}c(O){53}c(O)c1)C{5}[C@@H](O)CCc2cc{104}c(O){103}c(O)c2  SMILES C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H]){17}[C@@H](O)[C@](CC[C@]43C)(CO5)CC[C@]5([H])[C@H](C){26}CO)CC{3}[C@H](O)[C@]1({28}CO)C  SMILES C/C(C)=C\{23}[C@H](O)C[C@@]1(C)[C@H]([C@H]2CCC3[C@@]4(C)CC{3}[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]25CC(OC5)=O)O1  SMILES O=c1[nH]cnc2{1}[nH]cnc12    SMILES O=c1nc[nH]c2{9}[nH]cnc12    SMILES O=c1[nH]cnc2{9}[nH]cnc12  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 CC1(C)CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@H]1O)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@]5({23}CO)C  SMILES C[C@@H]1OC2=CC3=C({5}C(O)=C2C([C@H]1C)=O){6}C(O)=C{8}C(O)=C3  SMILES C[C@H]1OC2=CC3=C({5}C(O)=C2C([C@@H]1C)=O){6}C(O)=C{8}C(O)=C3  SMILES O=C(C1=C{3}C(O)=C({15}CO){1}C(O)=C12)C3=CC=CC=C3C2=O  SMILES CC1=CC(N=C2C({2}N3)=O)=C(C=C1C){5}NC2=NC3=O  SMILES CCC(C)/C=C(C)/{11}C(O)C(C)/C=C(C)/{7}C(O)C(C)/C=C(C)/{3}C(O)C(C)C(=O)OC  SMILES O{3}[C@H]1C{1}[C@H](O)[C@]23C[C@]24CC[C@]5(C)C([C@@H](CC{21}[C@H](O){22}C(C)(O)C)C)CC[C@@]5(C)C4{7}[C@@H](O)CC3C1(C)C  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{10}C(O)([C@@H]1CC[C@@]2(C)[C@]3([H])CC[C@@](C4=C[C@@]5(C)[C@](O[C@H]({59}C(C)(O)C)CC5)([H])CC4)([H])[C@@]3(C)C{5}[C@@H](O)[C@]2([H])O1)C  SMILES CCC[C@@H]1C[C@@H]({1}C(=O)O)N(C)C1  SMILES C/C(C)=C/CNC1=C2C(N=C{7}N2)=NC=N1  SMILES C[C@H]1CCC2(OC1)OC3CC4C5CCC6C{3}[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@](CCC3=C2CC[C@@]4(C)C3=CC=C4C({21}[CH](O)O5)=CC5=O)([H])C1  SMILES O=C(C1={5}C(O){6}C(O)={7}C(O){8}C(O)=C1O2)C=C2C3=CC={54}C(O)C=C3  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H]){11}[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)({29}C(O)=O)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]        SMILES O{8}CC(O)C1=CC(O)=C(O)C=C1  SMILES O{1}c1c{3}c(O)c{5}c(O)c1    SMILES c1{5}c(c{3}c(c{1}c1O)O)O  SMILES C[C@@H]1C[C@@H]2C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(C[C@H]3[C@H](C){3}[C@@H](O)C[C@@H](CC({8}[C@]1(O)O2)=O)O3)=O  SMILES C{20}[C@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES C[C@@]12C(CC=C2C(C)=O)C3CC=C4C{3}[C@@H](O)C{1}[C@@H](O)[C@]4(C)C3CC1  SMILES CC1(C){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 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({28}C(O)=O)[C@H]4{19}[C@H](O)C(C)(C)CC5  SMILES C[C@@H]1CC[C@H]2[C@@H]1[C@H](C3(C)C)[C@H]3CC{7}[C@]2(O)C  SMILES C{12}C(O)[C@@H](NC(=O){8}[C@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](C){21}CO  SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O  SMILES NC(CC(O)c1ccc(O)cn1){1}C(=O)O  SMILES C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC{3}[C@@H](C6)O)C)C)C)NC1  SMILES CC(C)[C@H](C)/C=C/C(C)C4CCC3/C2=C/CC1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C  SMILES C=C[C@@H]1[C@H](C[C@H]2C3=C(C4=CC=CC=C4N3)CCN2)C({23}C(O)=O)=CO{19}[C@H]1O  SMILES COC1=CC(C2C3COC(C4=CC(OC)={104}C(O)C(OC)=C4)C3CO2)=CC(OC)={54}C1O  SMILES O{3}C1=C(C2=CC(OC)={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O    SMILES O{13}C/C(C)=C/CNC1=C2{7}NC={9}[N+]([H])C2=NC=N1  SMILES COC1={54}C(O)C(OC)=CC(C2=CC(C3={5}C(O)C={7}C(O)C=C3O2)=O)=C1  SMILES O=c1cc{1}[nH]c(=O)[nH]1    SMILES O=c1{5}cc[nH]c(=O)[nH]1    SMILES Nc1{6}[nH]c(=O)[nH]c(=O)c1N  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 COC1=CC({7}C(O)=O)=CC={4}C1O  SMILES C=C[C@]3(C)/C=C\2C(=O)C[C@H]1[C@@](C)({19}CO){3}[C@@H](O){2}[C@H](O)C[C@]1(C)[C@H]2CC3  SMILES O=C1CC(C)({6}[C@@](C(C)=C1)(O)/C=C/{9}[C@@H](C)O)C  SMILES COC1=CC(/C=C/{10}CO)=CC2=C1O[C@@H](C3=CC(OC)=C(OC)C(OC)=C3)[C@@H]2{11}CO  SMILES C[C@H]1CCCC(CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)=O  SMILES CCC4(O)CCc3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3{10}C4O  SMILES CC1=CC(=O)CC({51}[C@]1(/C=C/C(=C\{1}C(=O)O)/C)O)(C)C  SMILES CCCCCCCCCCCCCCC{2}[C@@H](O)[C@@H](CCCCCCCCCCCCCC){1}C(=O)O  SMILES COC1=CC([C@@H]2{1}[C@@]3(O)CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)=CC(OC)={54}C1O  SMILES O{54}C1=C(OC)C=C([C@@H]2C(C(CO2)CC3=CC(OC)={104}C(O)C=C3)CO)C=C1  SMILES O{6}C1=C(OC)C=C2C[C@@H]({152}CO)[C@H]({153}CO)[C@@H](C3=CC(OC)={54}C(O)C(OC)=C3)C2=C1OC  SMILES COc4cc([C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c3cc(OC){54}c(O)c(OC)c3)cc{104}c4O  SMILES O={7}C(O)C1=CC[C@H]({8}C(C)(O)C)CC1  SMILES C{9}[C@H](O)CCc1cc{4}c(O)cc1  SMILES CC1=CC(=O)CC({51}[C]1(/C=C/C(=C\{1}C(=O)O)/C)O)(C)C  SMILES COc3cc([C@@H]2Oc1c(OC)cc(/C=C/{11}CO)cc1[C@H]2{12}CO)cc{54}c3O  SMILES O{54}C1=C(OC)C=C([C@@H]2[C@@]([C@@](CO2)(O)CC3=CC(OC)={104}C(O)C=C3)([H])CO)C=C1  SMILES C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C{3}[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  SMILES C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C{3}[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@H]6C  SMILES [H][C@@]12CC[C@]([C@@]1(C)CC[C@@]3([H])C2=C{6}[C@@H](O){5}[C@@]4(O)C{3}[C@@H](O)CC[C@]34C)([H])[C@H](C)/C=C/[C@H](C)C(C)C  SMILES O{3}[C@H](C1)CC[C@@]2(C)[C@@]1(OO3)C=C[C@@]43C2=CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@H](/C=C/[C@H](C)C(C)C)C  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 O{22}[C@]1([C@@H](C)[C@H]2[C@H](C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C){1}[C@H](O)C{3}[C@H](O)C5)O1)CC[C@H](C){26}CO  SMILES O{8}C/C=C(C)/CC/C=C(C)/{1}CO  SMILES C[C@H](C1=CNC2=CC=CC=C12){11}C(O)=O  SMILES C/C=C\1{1}[C@H](O)O/C=C({8}C(=O)O)\C1C{7}C(=O)O  SMILES C/C(CCCCCCCCCCCC)=C\CC/C=C/{3}[C@H]({2}[C@H]({1}CO)N)O  SMILES C=C{3}[C@@H](CCCCC)O  SMILES CCCCC{5}[C@H](C{3}[C@H](C{1}C(O)=O)O)O    SMILES CCCCC{5}[C@H](C{3}[C@H](CC(O)=O)O)O  SMILES C{9}[C@@H](O)/C=C/[C@@]12O[C@]1(C)C{3}[C@@H](O)C[C@@]2(C)C  SMILES [H][C@]1(OC(CC[C@H](C){26}CO)=C2C)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 O{8}C1=C2C({4}[C@@H](O)CCC2=O)={5}C(O)C=C1  SMILES C{53}C({52}[C@H](O)CC1={7}C(O)C=C2C(C=CC(O2)=O)=C1)(O)C  SMILES C=C({1}C(=O)O){3}[C@H](O){4}CO  SMILES OC1=CC=C(C/{8}C(S)=N/OS(=O)(O)=O)C=C1    SMILES O=S(O/N={8}C(S)/CC1=CC={4}C(O)C=C1)(O)=O  SMILES O=C(c1cc{54}c(O){53}c{52}c1O){1}[C@H](O)Cc2cc{3}c(O){4}c(O)c2  SMILES C=C{6}[C@](C)(O)CC/C=C(C)/{1}CO    SMILES O={7}C(O)C[C@@H]1C({11}C(=O)O)=CO{1}[C@@H](O)/C1=C/{10}CO  SMILES CCC{11}[C@@H](CCCCCCCCC{1}C(=O)O)O  SMILES CCCCC/C=C\C\C=C/CCCCCCCCC{1}C(=O)O  SMILES CC1=C(C)C(O[C@@H]([C@]({17}[C@]2(O)C{15}[C@H](O)[C@]34[C@]2(C)CC[C@H]5[C@@]3([H])CC=C6[C@]5(C)C(C{3}[C@H](O)C6)=O)(O4)C)C1)=O  SMILES CCC([C@H](C[C@H]1C)O[C@]21CC[C@@]([C@]2(C)CC3)(C)C4=C3[C@]5(C)[C@](CC4)([H])[C@]({29}CO)(C){3}[C@@H](O)CC5)=O  SMILES CC1(C){3}[C@@H](O)CC[C@@]2(C)C1CC[C@]6(C)C2C/C=C\5C3C[C@]4(C)CC[C@]3(COC4=O){16}[C@H](O)C[C@]56C  SMILES C[C@@]1({23}CO){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{18}[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1{21}C(=O)O  SMILES C{19}C(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC{1}C(O)=O  SMILES N#CCc1c[nH]c2ccc{4}c(O)c12  SMILES O=C(C1=CC={54}C(C={52}C1O)O)/C=C/C2=C{3}C(O)={4}C(O)C=C2  SMILES O{10}CCC1={7}C(C=CC2=C1O[C@H](C3={52}C(O)C={54}C(O)C=C3)CC2)O  SMILES O=C1C(C2=CC={54}C(O)C={52}C2O)=COC3=C1{5}C(O)=C{7}C(O)=C3  SMILES O{7}c3cc2CCc1c{2}c(O){3}c(O){4}c(O)c1c2c{6}c3O  SMILES C{2}C(O){3}C(O)C  SMILES C=C{6}[C@@](C)(O)CCCC(C){1}C(=O)O  SMILES OC1=C{5}C(O)=C{1}C(O)=C1C(C)=O    SMILES CC(=O)c1{5}c(O)c{4}c(O)c{2}c1O  SMILES O=C(C1={2}C(O)C={4}C(O)C=C1)C2=CC=CC=C2  SMILES CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\{1}C(=O)O  SMILES O{7}C1=CC2=C(C=C1)NC(=O){2}C(O2)O    SMILES O{7}C1={8}C(O)C2=C(C=C1)NC(=O){2}C(O2)O  SMILES OC{1}C(O)OC(CO)CO  SMILES O{2}C1=CC=CC=C1C{8}CO  SMILES O=C(Nc1ccc(C{1}CO)cc1)C(F)(F)F  SMILES OC({4}C({5}CO)O)C(C)(N)C(O)=O    SMILES Cc1cc(O)cc{1}c1O  SMILES C[C@@]6(C)O[C@@](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)CC{24}[C@@H]6O  SMILES C{23}C(C)(O)CC{20}[C@@H](O){18}[C@](C)(O)[C@H]3CC{14}[C@@]4(O)/C2=C/C(=O)C1C{3}[C@@H](O){2}[C@@H](O)C[C@]1(C)C2CC[C@]34C  SMILES C[C@@H]([C@H]1C(C[C@]2(C)[C@]1(C)C{11}[C@H](O)[C@]34C2=CC[C@@H]5[C@@]3(CC{3}[C@H](O)C5(C)C)C4)=O)CC([C@H]6C(C)(C)O6)=O  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C){21}[C@@H](O)C[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C  SMILES C[C@@]({24}CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C[C@](C)({29}C(O)=O)CC1=O  SMILES O{3}[C@H]([C@@](C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@]({30}C(O)=O)(C[C@@]3(C2=C4)[H])C)C)C)5C){24}CO)CC[C@]1(C)[C@@]5([H])C4=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)C/C=C/C(C)(OO)C)CC[C@](C)4[C@@](C)3CCC12  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)[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 [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[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)C{1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[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)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES [H][C@]1(OC(CC[C@@H](C){26}[CH2]O)=C2C)C[C@@]3([H])[C@]4([H])CC=C5C{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{14}[C@@]4(O)[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@@H]4CC=C5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C{23}[C@@H]2O  SMILES [H][C@]1(OC(CC[C@H](C){26}CO)=C2C)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 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@]({27}CO)4[C@@](C)3CC[C@]([H])2C1(C)C  SMILES CC(C)([C@](CC[C@@]([C@](C1)2C)3C)4[H]){3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC=C2{18}[C@]5(O)CC(C)(C)CC[C@@H]5C1=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 CCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O  SMILES CC1(C)CC[C@@]2({28}C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C{2}[C@H](O){3}[C@H](O)[C@@](C)({23}CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C{16}[C@H]2O  SMILES O={1}C(O)C{3}C(O)CCCCCCCCCCC{15}C(O){16}CO  SMILES O{7}C(C1=CC(O)=C(O)C(O)=C1)=O    SMILES O={7}C(O)C1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES O{1}c1ccc(Cl)c(Cl)c1  SMILES OC1=CC(O)=C2C(OC={3}C(O)C2=O)=C1    SMILES O{3}C1=COC2=CC(O)=CC(O)=C2C1=O  SMILES CC1(C){3}[C@@H](O)CC[C@@]2(C)[C@H]1C{7}[C@H](O)[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)({30}C(=O)O)CC[C@]3(C)CC[C@]45C  SMILES O{6}C1=C(CC{11}C(O)=O)C=C(C=CO2)C2=C1  SMILES O{53}C1=CC(OC(C2=C(CCCCCCC)C={4}C(O)C={2}C2O)=O)=CC(CCCCCCC)=C1  SMILES CCCCCC/C=C/CCCCCCCCC{3}C(O)C{1}C(O)=O  SMILES C/C2=C/C{17}[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)CC15OC(=O)/C(=C(O)\[C@]4(C)[C@H]2/C=C\[C@@H]3{9}[C@@H](O)[C@@H](C)C[C@H](C)[C@H]34)C5=O  SMILES O{1}C1=CC(C)=C{3}C(O)=C1  SMILES CC1(C){3}[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@]23OC[C@]4({16}[C@H](O)C[C@]21C){22}[C@H](O)C[C@](C)(C=O)C[C@@H]34  SMILES O{8}C1=C(C2=O)C(C[C@@](C3=CC={54}C(O)C=C3)([H])O2)=CC=C1  SMILES O{8}C1=C(C2=O)C(C[C@](C3=CC={54}C(O)C=C3)([H])O2)=CC=C1  SMILES CC1(C){3}[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]23OC[C@@]4(CC[C@](C)({30}CO)C[C@H]42){16}[C@H](O)C[C@]31C  SMILES CC({26}CN)CCC([C@@H](C)[C@H]1{16}[C@H](O)C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES CC(C)=C{23}[C@@H](O)C{20}[C@](C)(O)[C@H]1C(=O)C[C@]2({30}CO)[C@@H]1CC[C@@H]1[C@@]3(C)CC{3}[C@H](O)C(C)(C)C3CC[C@]12C  SMILES C[C@H]6CO[C@]7(C)OC1C(O{19}C(O)C1[C@H]3C/C=C\2/C5=C(CC[C@@]23C)/[C@@]4(C)CC{3}[C@H](O)CC4CC5){21}C67O  SMILES C[C@](C)(C)C6CC[C@](C)([C@H]1{16}[C@@H](O)C[C@]4(C)C1CC[C@@]25C[C@@]23CC{3}[C@H](O)[C@](C)(C)C3{6}[C@@H](O)CC45)O6  SMILES C/C5=C/C[C@]4({28}C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4[C@H]5C  SMILES C/C(CC/C=C(C)/CC/C=C(C)\{65}CO)=C\CC1=C{1}C(O)=C(C)C={4}C1O  SMILES CC1(C)C(C#C{9}C(O)C)=C(C)C{3}C(O)C1  SMILES O{4}C1=CC=C({7}CO)C=C1    SMILES O{7}CC1=CC={4}C(O)C=C1  SMILES O=Cc1c{1}[nH]c(=O)[nH]1  SMILES S={8}C(O)NCC1=CC={4}C(O)C=C1    SMILES CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC{1}CO  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=c1cc(-c2cccc{52}c2O)oc2c{7}c(O){6}c(O){5}c(O)c12  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 [H][C@]1(O[C@@]2(OCC(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 O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC={54}C({53}C(O)=C3)O  SMILES O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC={54}C(C=C3)O  SMILES O{6}C1={7}C(O){8}C(O)=C2C(C=CC(O2)=O)=C1  SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC=CC=C3  SMILES OC1=NC=NC2=C1N={9}CN2    SMILES O{6}C1=NC=NC2=C1N={9}CN2  SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C({20}CO)/C  SMILES O=C1CC(C)([C@H](C(C)=C1)/C=C/{9}[C@H](C)O)C  SMILES O=C1C=C(C2=CC={54}C(O)C=C2)OC3=C1C=C{7}C(O)=C3  SMILES C[C@@H]1Cc2cc3c{7}c(O)c{9}c(O)c3{10}c(O)c2C(=O)O1  SMILES Cc1cc(=O)oc2c{7}c(O)ccc12    SMILES O=C1CC(OC2=C1C=C{7}C(O)=C2)C3=CC=CC=C3  SMILES CCC(O)CC/C=C\C=C\{1}C(=O)O  SMILES C/C(=C\{1}CO)/CC/C=C(\C)/CO    SMILES C/C(CC/C=C({8}CO)\C)=C\{1}CO    SMILES C/C(CC/C=C({1}CO)\C)=C\{8}CO  SMILES C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)C(C=C5[C@H]4CC[C@@H]6[C@]5(C)C{2}[C@@H](O){3}[C@H](O)C6)=O)O2  SMILES C=CCCCCCCC{1}CO  SMILES C/C6=C/C[C@@H]([C@@H](C)C4CC[C@@]5(C)C2CCC1[C@](C)({28}C(=O)O){3}[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)OC6=O  SMILES O{3}[C@H]1C{1}[C@H](O)[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 O{3}[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C=O)CC[C@]5({28}C(O)=O)C4[C@@H](C)[C@H](C)CC5)C1(C)C  SMILES O={2}C(O)CCCC{1}C(=O)O  SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}[C@H](C{8}[C@@]2(O)C)O)[H]  SMILES CC(CC1=CC(C2=C(C)C={7}C(O){8}C=C2O1)=O)=O  SMILES CC1=C{10}C(=CC2=C1C3={2}C(C(=C{4}C(=C3)O)O)C(=O)O2)O  SMILES C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C{3}[C@H](CC4)O)[H]){15}[C@H]([C@]5([C@@]1([C@H](C){22}C(O)(O5)CCC(C)C)[H])[H])O  SMILES C[C@@]12[C@H]3{1}[C@H](O)OC=C{5}[C@@]3(O){6}[C@H](O)[C@@H]1O2  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({23}CO)C  SMILES O={29}C([C@@]1(C)CC2C3=CCC4[C@@]5(C)CC{3}[C@H](O)[C@](C)({24}CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1)O  SMILES N{3}CC{1}C(O)=O  SMILES C/C1=C/C(=O)CC(C)(C)C1CC{9}C(C)O  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C)({29}C(O)=O)CC[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@H](C[C@@H](/{9}C(O)=C1C([C@]2(C{1}[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCC/C=C/C{23}[C@@H](CCC{27}[C@@H](CCCCCC{34}CO)O)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){21}[C@@H](O){22}[C@H](O)[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12    SMILES C/C({8}CO)=C/CCC(C{1}C(O)=O)C  SMILES O{1}[C@H]1/C=C\{4}[C@@H](O){3}[C@H](O){2}[C@@H]1O  SMILES C/C(C)=C\CCC(C)(O){6}C(O)C{4}C(O)/C(C)=C/{1}CO  SMILES C/C=C/{1}C(O)=O  SMILES CC1=C([C@H]2CC[C@H]3[C@@H](CC=C4[C@]3(C)C{2}[C@@H](O){3}[C@H](O)C4)C2=O)C=CO1  SMILES COc2cc(O)c1c(=O)oc({9}CO)cc1c2    SMILES O=c1oc({9}CO)cc2cc(O)cc(O)c12  SMILES N{4}c1cc{1}[nH]c(=O)n1    SMILES C1={1}CNC(=O)N=C1N    SMILES Nc1cc[nH]c(=O)n1  SMILES O{3}[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]4({20}[C@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C  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)C/C=C/{25}C(C)(O)C)CC[C@](C)4[C@@](C)3C{6}[C@H](O)C12  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){25}C(C)(O)C)CC[C@](C)4[C@@](C)3C{6}[C@H](O)C12  SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C)(C1=CC({3}C={2}C(O)O1)=O)C)C)C)C  SMILES O{13}CC(C)CCNC1=C2{7}NC={9}[N+]([H])C2=NC=N1  SMILES CC1=CC(OC2=C{3}C(O)=CC(C)=C2)=C{53}C(O)=C1  SMILES COC1=C(C=C2C(=C1)C(=C3C(={9}C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC  SMILES CCCCCCCCCC{2}[C@H](C)O      SMILES CC1C(/C(C(N1C)=O)={6}C(O)\C(CCCCCCCCCCCCC{21}CO)C)=O  SMILES C[C@H]1CO[C@@]2({23}[C@@H](O){24}[C@H]1O)[C@@H]({21}CO)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C){1}[C@H](O)C{3}[C@H](O)C6)=O)O2  SMILES O=C1Cc4{53}c(O){54}c(O)cc3C(=O)Cc2{3}c(O){4}c(O)cc1c2c34    SMILES C[C@@]12C3=CCC4C(C)({3}[C@@H](CC[C@@]4([C@]3({11}[C@@H](C[C@]1([C@@H](CC2)[C@]([H])(C)C{23}[C@@H](/C=C(C)\C)O)C)O)[H])C)O)C  SMILES O=c1c2c{7}c(O)ccc2oc2ccc{1}c(O)c12  SMILES O=C1{3}C(O)=C(OC2=C1C=C{7}C(O)=C2)C3=CC={54}C({53}C(O)=C3)O  SMILES C/C(C)=C\CC[C@@H]({21}C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC{3}[C@@H](O)C(C)(C)[C@@H]3CC4  SMILES C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](CCC(C(C)C)=C){21}C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C){3}[C@H](O)CC4  SMILES O=C1C2=C(C=CC(C[C@@](C)(O)CC(O)=O)=C2O)C(C3=C1C=C{6}C=C3O)=O  SMILES O{2}[C@@H]1{3}[C@H](O)[C@]2(C)[C@@H]([C@H]({16}C(O)=O)[C@@]3(CC4=C)C[C@H]4CC[C@H]35)[C@@]5(OC2=O)C1  SMILES C[C@]35O/C=C\4CC[C@H]2[C@@H](C/C=C\1C{3}[C@@H](O)CC[C@@]12C)C(=O)O[C@H](CO3)[C@@H]45    SMILES C[C@@]12[C@@H](C[C@@H](C({6}CO)=C)CC2)C(C)=C{1}[C@H](O)C1      SMILES O={13}C(O)CCCC1=CNC2=C1C=CC=C2  SMILES C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H]){17}[C@@H](O)[C@](CC[C@]43C)(CO)CC/C=C(C)\{26}CO)CC{3}[C@H](O)[C@]1({28}CO)C  SMILES CCCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O  SMILES CC(C)C[C@H](NC([C@@H](C)N(C)C(/C(C)=C/C=C(C)/[C@@H](C){19}[C@H](O)/C=C/C(C)=C/CC)=O)=O)C1=NC=CS1      SMILES O{7}[C@@H](C1=CC=CC=C1)C#N    SMILES O{7}[C@H](C#N)C1=CC=CC=C1  SMILES O=C1OC{3}[C@@H]([C@H]1O)O  SMILES C/C(C)=C/C[C@H]1O{16}[C@@]2(O){15}[C@H](O)[C@@]3(C)[C@]4(C)CCC5C(C)(C){3}[C@@H](O)CC[C@@](C)5C4CC[C@]3([H])C2{20}[C@@](O)1C  SMILES C[C@@]1({23}C(O)=O){3}[C@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C=CCC1=CC={52}C(C(C2={2}C(O)C=CC(CC=C)=C2)=C1)O  SMILES O=C1O{5}C(C(CC2=CC=CC=C2)=C1C3=CC=CC=C3)O  SMILES C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)C(C[C@H]5[C@H]4CC[C@@H]6[C@]5(C)C{2}[C@@H](O){3}[C@H](O)C6)=O)O2  SMILES C{54}C(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O  SMILES COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=C{3}C(=C4)O  SMILES C=C(C){1}C(=O)O  SMILES O=C1{3}C(O)=C(OC2=C1{5}C(O)=C{7}C(O)=C2)C3={52}C(O)C={54}C(O)C=C3  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])C5=CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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 C1(CNC2=C3C(N=C{7}N3)=NC=N2)=CC=CC=C1    SMILES C[C@]12CC{3}[C@H](O)C[C@]1([H])CC[C@]3([H])[C@@]2(CC([C@@]4(C)[C@@]3([H])C[C@@]5(C)[C@]4([H])[C@H](C)[C@@]6(O5)OC[C@@H](C)CC6)=O)[H]  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@](CCC3=C2CC[C@@]4(C)C3=CC=C4C(CO5)=CC5=O)([H])C1  SMILES C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/CCCC1(C)C)/C=C/C=C(C)\C=C\C=C(C)/{1}C(=O)O  SMILES O={1}C(O)C1=CN=CC=C1  SMILES {1}N(O)=O  SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCC{1}C(=O)O    SMILES O={1}C(O)CCCCCCCCСCCCCCCCCСCCCCCCCCCС  SMILES {2}C1={3}C({4}C=C2C(={1}C1O)C(=O)C3=C{7}C(={6}C(C=C3O2)O)O)O  SMILES O=[N+](C1=CC=C(CO{157}N)C=C1)[O-]    SMILES CCCCCCCCCCCCCCCC{2}C(O){1}CO  SMILES C[C@]1({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@]({30}C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]1({23}CO){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}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]    SMILES O=n1ccc(O)c(O)c1c2c(O){4}c(O)ccn2=O    SMILES O=n1cc{10}c(O)c(O)c1c2c(O){4}c(O)ccn2=O    SMILES O=n1cc{54}c(O)c(O)c1c2c(O){4}c(O)ccn2=O  SMILES O=c1c(-c2cc{54}c(O){53}c(O)c2)coc2c{7}c(O)c{5}c(O)c12  SMILES O{3}[C@H]1C{1}[C@@H](O)[C@]2({23}CO)[C@@H]3[C@H]({14}[C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C{11}[C@H]3O)CC{5}[C@]2(O)C1  SMILES C=CC1=CC={1}C(O)C=C1  SMILES COc1c{8}c(O)c2c(c1)C(=O)c1cc(C)c{1}c(O)c1C2=O  SMILES C[C@@H]1[C@H]2C{7}[C@H](O){8}[C@@](C)(O)[C@H]2COC1=O      SMILES CCCCC/C=C/C1={1}C(C=C{4}C(O)=C1{7}CO)O  SMILES C1=CC=C(C=C1)CC(=O){1}O    SMILES O={8}C(O)CC1=CC=CC=C1  SMILES O=P{1}(O)(O)N  SMILES C[C@@H]1CO[C@@]2(C({6}[C@@]3(O){1}[C@@H](O)C[C@H]({13}C(O)=O)C[C@H]3O2)=O)C[C@@H]1OC(C4=CC=CC=C4)=O  SMILES O=CC1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)CC[C@H]2C  SMILES O{5}[C@H](CC(CCC1=CC={54}C(O)C=C1)=O)CCC2=CC={104}C(O)C=C2  SMILES CC([C@H]1{16}[C@H](O){15}[C@@H](O){14}[C@@]2(O)[C@]1(C)CC[C@H]3{8}[C@@]2(O)CC[C@@H]4[C@]3(C)CC{3}[C@H](O)C4)=O    SMILES O{3}[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC=C2C1  SMILES C{20}[C@H](O)[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 O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(C)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C1    SMILES O{3}[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C{12}[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4({20}C(CC/C=C(C)/C)(C)O)[H])([H])C1(C)C  SMILES C[C@@H]1CC2={5}C(O)C=C{8}C(O)=C2C(O1)=O  SMILES C[C@]12CC{3}[C@H](O)[C@]({23}C(O)=O)(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 CC(=O)[C@]3(C)CC{14}[C@]4(O)[C@]2(C)C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C  SMILES COc4ccc3C(=O){3}[C@@]2(O)c1cc(OC)c(OC)cc1O{11}[C@@H](O)C2Oc3c4  SMILES COc3c{9}c(O)c2{10}c(O)c1c(=O)cc(C)oc1cc2c3  SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC{3}[C@H](O)C6    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 COC1=CC([C@H]2OC3=CC([C@@H]4OC5=C{7}C(O)=C{5}C(O)=C5C({3}[C@H]4O)=O)=CC=C3O[C@@H]2{59}CO)=CC={104}C1O  SMILES COC1=CC([C@@H]2OC3=CC([C@@H]4OC5=C{7}C(O)=C{5}C(O)=C5C({3}[C@H]4O)=O)=CC=C3O[C@H]2{59}CO)=CC={104}C1O  SMILES COc1c{5}c(O)c2c(=O)cc(-c3cccc{52}c3O)oc2c1OC  SMILES CC1=CC2=C(C(C3=C(C(C4=C5C(C(C6=C(C=C(C)C={1}C6O)C5=O)=O)={8}C(O)C={6}C4O)={56}C(O)C={58}C3O)C2=O)=O){51}C(O)=C1  SMILES C/C(=C\C[n+]2cnc1[nH]{5}cnc1c2N)CC[C@]3(C)[C@@H](C)C/C=C/4[C@H]3CCCC4(C)C  SMILES CC(=O)NC(CSC(=S)NC({1}C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O  SMILES CC1SC(=S)NC1{1}C(=O)O  SMILES CC2/C=C/C(=O)CC(C)C({19}CO)C1OC1/C=C/C(=O)C(C)(O)CC(C){4}C2O  SMILES COC(OC)[C@]56O[C@H]4c3c(C)cc2{10}c(O)c1c(C(=O)[C@@H](O)C{4}[C@@H]1O)c(O)c2c3O{13}[C@](O)([C@@H]4O5)[C@@]67CO7  SMILES C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C  SMILES C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C){35}[C@@H]1O)C[C@H](O)[C@H]2C(=O)O  SMILES C{12}C(O)(CC(=O)O)Cc3ccc2c(=O)c1c(O){7}cccc1c(=O)c2c3O  SMILES O={1}C(O)C(O)({4}CO){3}C(O)O  SMILES O={1}C(O){2}C(O)O  SMILES O{3}[C@@H]1C(C2=CC={54}C(O){53}C(O)=C2)OC3=C({5}C(O)=C{7}C(O)={8}C3){4}C1  SMILES {1}N=C2NC1C(=O)NCC(O)C1N2  SMILES C[C@]12CC{3}[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C{22}[C@H]5O)(C)C)C)C)C)(C){24}CO)O  SMILES COC1=C(C(O[C@@H]2CCCCC[C@@H]3CCC[C@@]4(O3)CC[C@@H](O4)C)=O)C2=C{5}C(O)=C1  SMILES [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C{14}[C@@]4(O)[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]1CO[C@]2([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){1}[C@H](O)C{3}[C@H](O)C6)O2)C{24}[C@@H]1O  SMILES O{4}C(C(OC)=CC({7}C(O)=O)=C1)=C1OC  SMILES O=C1{3}C(O)=C(C2=CC=C(OC){53}C(O)=C2)OC3=C1{5}C(O)=C{7}C(O)=C3    SMILES O{3}[C@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@@]4(C)C3{15}[C@@H](O)C5C4[C@H](C){19}C(O)(CCC({23}CO)C)O5)C1  SMILES COc3c{9}c(O)c2{10}c(O)c1c(=O)oc(C)cc1cc2c3      SMILES CC(C(C1={3}C([C@@H](NC1=O)CC2=CC={54}C(C=C2)O)O)=O)CCCCCCCCC(CCCCCCCCC{26}[C@H]({27}CO)O)=O  SMILES C[C@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@](C)({30}CO)CC5=O)([H])[C@@](C)({23}CO){3}[C@@H](O)CC1  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C[C@]({28}C(O)=O)(CC[C@H](C(C)=O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C{12}[C@@H](O)C4=C[C@]({28}C(O)=O)(CC[C@H](C(C)=O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES COc3cc([C@H]2c1c{3}c(O)c(OC)cc1C[C@@H](C)[C@@H]2{9}CO)cc{54}c3O  SMILES O{6}C1=C(OC)C=C2C[C@@H]({152}CO)[C@H]({153}CO)[C@@H](C3=CC(OC)={54}C(O)C(OC)=C3)C2=C1  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 COc3cc([C@H]2Oc1c(OC)cc(/C=C/{11}CO)cc1[C@@H]2{8}CO)cc{54}c3O  SMILES [H][C@]12CCCCN1CCC[C@@H]2{11}CO  SMILES CO[C@@H]1C[C@@]23C(C=C1)=CCN2CCC4=C{16}C(O)={15}C(O)C=C34  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]1CC[C@H]2[C@@H]1[C@H](C3(C)C)[C@H]3CC{7}[C@@]2(O)C  SMILES O{6}C1=C(OC)C=C2C[C@H]({152}CO)[C@@H]({153}CO)[C@H](C3=CC(OC)={54}C(O)C(OC)=C3)C2=C1  SMILES O{1}[C@@H]1[C@H]2C(C)=CC[C@@H]1C2(C)C  SMILES COc1cc(cc{104}c1O)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)c4cc{54}c(c(c4)OC)O  SMILES CC1(C)C=C(C)C{1}[C@@H](O)C1  SMILES CC1(C)OC2(C)CCC1(O)C{2}[C@H]2O    SMILES CC1(C)OC2(C)CC{4}C1(O)C{2}[C@H]2O  SMILES C[C@@]2(C)C1C{6}[C@@H](O)C(C)(C1){2}[C@@H]2O    SMILES C[C@]1(C){2}[C@H](O)C2(C)C{5}[C@H](O)C1C2  SMILES O=C1[C@]2([H])O[C@]2(C)[C@H]({1}CO)C(C)(C)C1  SMILES C{3}[C@]1(O)C{1}[C@H](O)C2=C(C(C3=C({8}C(O)=CC(OC)=C3)C2=O)=O)C1  SMILES C{3}[C@@]1(O)C{1}[C@H](O)C2=C(C(C3=C({8}C(O)=CC(OC)={5}C3O)C2=O)=O)C1    SMILES C[N+](C)(C)C{2}CO  SMILES 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 CCCCCCCCC/C=C/CCC{4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO  SMILES O=C1O[C@H](C)C{2}[C@@H]1O  SMILES C=C{6}C(O)(C)CC/C=C(C)\{1}CO    SMILES O{53}C1={54}C(O)C=CC(CCC(C)=O)=C1      SMILES C{7}C(O)(C)/C=C/C[C@H](C)C{1}CO  SMILES C[C@@H]1C{3}[C@H](O)CC(C)(C)[C@H]1CC{9}[C@H](O)C      SMILES CC(C)=CC/C=C(\C)[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  SMILES C[C@H]1CC[C@@]6(OC1)O[C@H]5C[C@H]4[C@@H]3CC[C@H]2C{3}[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5[C@@H]6C  SMILES CC(C)=CCC{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=C{7}[C@H](O)[C@]12C  SMILES O{4}C1=CC=C(CN{9}C(O)=S)C=C1  SMILES C=C[C@@H]1C(CCOC2=O)C2=CO{1}[C@H]1O  SMILES CC1(C)C{4}[C@H](O)CC(C)=C1C=O  SMILES CC1(C)C{4}[C@H](O)CC(C)=C1C(O)=O  SMILES CC1=CC(=O)CC({4}[C@H]1O)(C)C  SMILES CC(C1)(C)[C@H]({4}CO)C(C)=CC1=O  SMILES CC1=CC(=O)CC({4}[C@@H]1O)(C)C  SMILES C=C{3}[C@](C)(O)C/C=C/C(C)C  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 {1}CC{3}[C@H](N){4}[C@H](O){5}[C@H](O)CCCCCCCCCCCCC    SMILES {1}CC{3}[C@H](N){4}[C@H](O){5}[C@H](O)CCCCCCCCCCCCCC    SMILES O={1}C(CO)Nc1cccc2ccccc12    SMILES {1}OC(=O)Nc1cccc2ccccc12      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 O={1}C(O)CCCCCCCCCCC1=CC=C(C)C=C1    SMILES O={1}C(O)CCCCCCCCCCC1=CC=C(OC)C=C1  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 O{6}C{5}C(O)CSC{1}C(O)=O  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 CCCCCCCCCCCCCCC({1}CO)CCCCCCCCCCCCCC  SMILES C{1}(C(=O)O)N=[N+]=[N-]  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 Nc1{6}[nH]c(=O)[nH]c(=O)c1/N=C/C=O  SMILES CC(=O)/C=N/c1c({6}N)[nH]c(=O)[nH]c1=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 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 CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/C{1}C(=O)O    SMILES CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C{1}C(=O)O  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 CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC{1}CO    SMILES CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC{1}CO  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 CN(C)c2ccc(/N=N/c1cc{1}c(O)cc1)cc2    SMILES CN(C)c2ccc(N=Nc1cc{1}c(O)cc1)cc2  SMILES NCCC{1}[C@H](O)O    SMILES NCC[C@@H](O){1}CO  SMILES NC1=CC={1}C(O)C=C1  SMILES O=C({1}CO)Nc1ccc(Cl)cc1    SMILES {1}OC(=O)Nc1ccc(Cl)cc1      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 O=C({1}CO)Nc1ccncc1    SMILES {1}OC(=O)Nc1ccncc1  SMILES CCCCCCCCCCCCCCCCCCCCCCCC(C)CC{1}C(O)    SMILES CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC{1}C(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 O=CCCC{1}C(=O)O  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]5CC[C@H]([C@@H](C)[C@H]4CC[C@H]3/C2=C/C(=O)[C@H]1C{3}[C@@H](O)CC[C@]1(C)[C@H]2CCC34C)O{26}[C@H]5O  SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1C{3}[C@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C  SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1C{3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C  SMILES O{3}[C@@H]1CC[C@]2(C)C3=C([C@@]4(CC[C@H]([C@H]({21}[CH2]O)CC/C=C(C)\C)[C@]4(CC3)C)C)CC[C@H]2C1(C)C  SMILES C{20}C(O)[C@H]1CC{14}[C@]2(O)[C@]3([H])CC[C@@]4([H])C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES C[C@H]1[C@H]2[C@@H](O{22}[C@]1(O)CCC({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(C)C(C/C={106}C(C)\O)CC1={7}C(O)C={5}C(O)C2=C1O[C@@H](CC2=O)C3={52}C(C={54}C(C=C3)O)O  SMILES CC1=CC(CC(C)(C){6}[C@@]1(O)/C=C/C({10}CO)=O)=O    SMILES Cc2cc1c{6}c(O)cc(O)c1c(=O)o2  SMILES CC(C(CC{9}C(O)C)C({11}C(O)=O)=C1)(C)CC1=O  SMILES CCCCC{5}[C@H](O)C{3}[C@H](O)CCC1=CC(OC)={54}C(O)C=C1  SMILES O=C1C(C)=C(CO)C(C)(C)C={6}C1O    SMILES O=C1C(C)=C({7}CO)C(C)(C)C={6}C1O  SMILES O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC=CC=C3  SMILES O=C1C2=NC(C)=C{8}NC2=NC(N1)=O  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{22}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C{6}[C@@H](O)[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({24}CO)C  SMILES CC([C@@H]1CC[C@@]2({28}C(O)=O)[C@H]1[C@H]3CC[C@@H]4[C@@]5(C){2}C[C@@H](O){3}[C@H](O)[C@@](C)({24}CO)[C@@H]5{6}[C@H](O)C[C@@]4(C)[C@]3(C)CC2)=C  SMILES O{8}[C@@]1(C)C{6}[C@@H](O){5}[C@@]2(O)[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O  SMILES O=C1CC(C2=CC=CC=C2)OC3=C1{5}C(CO)=C{7}C(O)={8}C3O    SMILES CCCCCCC(C/C(C)=C\C(/C=C(/C=C/{8}C(O)C(C1=C{4}C(O)={3}CC(O1)=O)C)C)C)C    SMILES O{1}[C@H]1C2{5}[C@](O)(C{7}[C@H](O)C2=C)C(C=O)=CO1  SMILES O{8}CC(C1=CC(O)=C(O)C=C1)=O  SMILES C{20}[C@H](O){17}[C@@]([C@]1({12}[C@H](O)C[C@H]2C(C=C{5}[C@@]3(O)C{3}[C@H](O)CC[C@]23C)=O)C)(O)CCC1=O  SMILES [N-]=[N+]=NCCCCCCC{1}CO    SMILES C/C2=C/1CC({11}C(C)(C)O){8}[C@@H](O)C[C@H](C)C1CC2=O  SMILES C[C@@H]1{6}[C@@H](O)C[C@H]2[C@@H]1{1}[C@H](O)OC=C2{8}C(O)=O  SMILES O=CC1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)C{7}[C@H](O)[C@H]2C  SMILES O{10}C(C1=CC=CC(OC2=C3{8}C(O)=CC(C)=C2)=C1C3=O)=O  SMILES O={1}C(O)CCCCCCCC1=CC=CC=C1  SMILES CCCCCCC/C=C\CCCCCC{1}C(O)=O  SMILES O=C1C2=C(CC(C={4}C(C={2}C3O)O)=C3O1)C=C(C)C={11}C2O  SMILES O={1}C(O)OCC1C2=C(C3=C1C=CC=C3)C=CC=C2    SMILES CC\C=C/C\C=C/C\C=C/CCCCCCC{1}C(=O)O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C{16}[C@@H](O)[C@@H]4[C@@H](C(CCC({26}CO)C)=O)C)C1  SMILES O{3}[C@H]1CC[C@@]2(C)C(C1)=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C{16}[C@@H](O)[C@@H]4[C@@H](C(CCC({26}CO)C)=O)C  SMILES C{1}C(=N)O  SMILES CC(=O){1}CO  SMILES C=C(C)[C@H]2Cc1{1}c(O)ccc(O)c12  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@@]({27}[C@@H](O)O2)(C)O8  SMILES O=c1c({7}CO)c(OC)cc({8}[C@@H](O)CCCCCCCCC)o1  SMILES O=c1c({7}CO)c(OC)cc({8}[C@@H](O)CCCCCCCC{17}CO)o1  SMILES O=c1c(C)c(OC)cc({8}[C@@H](O)CCCCCCCC{17}CO)o1  SMILES CCCCCCC{8}[C@H](O)c(o1)cc(OC)c({7}CO)c1=O  SMILES C/C3=C/1C{8}C(O)[C@@H](C)[C@@H]1C/C=C(C=O)\[C@H]4C[C@@]2(C)CC[C@@H](C(C)C)[C@@H]2C[C@H]34    SMILES O[C@@H]1C(NC(C)=O)[C@H]({4}[C@H](O)[C@@H](C(O)=O)O)N[C@H](N1)C  SMILES Cc1[nH]c({6}C(=O)O)c(Cl)c1Cl  SMILES C[C@]12CC{3}[C@@H]([C@@]({23}CO)([C@@H]1CC[C@@]3([C@@H]2CC[C@]45[C@]3(C{16}[C@H]([C@@]6([C@H]5CC(C)(CC6=O)C)[C@@H](O4)O)O)C)C)C)O  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)CC6  SMILES C1=C{54}C(=CC=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O  SMILES C{9}[C@@H](O)/C=C/[C@H]1/C({13}CO)=C\C(=O)CC1(C)C  SMILES O=C1C2(O)C(CCC(CC(O)(C)C3)(O)C2(O)C3=O)(O)C(C4=C1C=C{9}C=C4O)=O  SMILES C[C@@H]1[C@@H]2[C@@H](C(C(OC)=O)=CO{1}[C@H]2O){6}[C@H](O){7}[C@@H]1O  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 COC1=C{3}C(O)=CC(C=C2C{6}[C@@](C)(C3)O)=C1{9}C(O)=C2C3=O  SMILES C/C(C1={1}C(O)C=C({15}CO)C=C1)=C\CCC(C)C  SMILES O{52}C(C(OC)=C(OC)C=C1)=C1[C@H]2CC3=CC={7}C(O)C=C3OC2  SMILES COC1=C(OC)C2=C([C@@H]3COC4=C(C=C{3}C(O)=C4)[C@@H]3O2)C=C1  SMILES C=C4[C@@H]3CC[C@H]2[C@]1(C)C{7}[C@H](O)C[C@@H]({19}C(=O)O)[C@H]1CC[C@]2(C3){15}[C@H]4O  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}CO)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H]4[C@@]5(O4)[C@@]3(C)C{16}[C@H](O)[C@]6(C)[C@H]5C[C@@](C)(C=O){21}[C@@H](O)C6  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H]4[C@@]5(O4)[C@@]3(C)C{16}[C@H](O)[C@]6(C)[C@H]5C[C@@](C)(C=O){21}[C@@H](O)C6  SMILES {1}C(=O)(O)CCNc1c(C(=O)O)cc(N(=O)=O)cc1N(=O)=O    SMILES C[C@H]1[C@@H]2[C@@H](C({11}C(O)=O)=CO{1}[C@H]2O){6}[C@H](O){7}[C@@H]1O  SMILES {151}O/N=C({51}S)/CCC1=CC=CC=C1          SMILES C[C@@H]1[C@@H](C)[C@H](C2=CC(OC)={54}C(O)C(OC)=C2)O[C@@H]1C3=CC(OC)=C(OC)C(OC)=C3  SMILES COc3cc(c2cc(=O)c1{5}c(O)c{7}c(O)c(C/C=C(C)/C)c1o2)cc{54}c3O  SMILES C[C@]12CC[C@H]3[C@H]({14}[C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C{3}[C@H]({2}[C@@H](C[C@]35C=O)O)O  SMILES C{20}[C@@H](O)[C@H]4C/C=C\3C2CCC1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C  SMILES COC1=C(C(/C=C/C2=CC=CC=C2)=O){6}C(O)=C{4}C(O)=C1  SMILES O{4}C1={3}C{2}C(O)=C({7}C(O)=O)C(CC/C=C/C=C/CCC)=C1  SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}[C@@H]([C@H]3[C@@]2(O3){10}CO)O)[H]  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 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)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES CC[C@@H](/C=C/[C@@H](C)[C@H]4CC[C@H]3/C2=C/C[C@H]1C{3}[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C)C(C)C  SMILES O{5}C1=C([C@H](O)C[C@@H](C)O2)C2=CC=C1    SMILES O=C1C=C(C2=CC={54}C(O)C=C2)OC3=C1{5}C(O)=C(OC)C(OC)={8}C3    SMILES C/C({8}CO)=C/CC/C(C)=C/C(O)=O  SMILES COC1=CC(C(C2=C3{58}C(O)=C({61}CO){57}C(O)=C2C/C=C(C)\C)=O)=C({51}C(O)=C1C4={3}C(C=C5C(C6=C(C(C5=C4OC)=O){8}C(O)=C({11}CO){6}C(O)=C6C/C=C(C)\C)=O)O)C3=O  SMILES CC[C@@H](C1C(O[C@@H](C{21}[C@H]([C@H](C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)[C@H](CCCC{29}[C@H](O)C)C)=O)C  SMILES CCC(C1C(OC(C{21}C(C(C(NC(C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(C/C=C/C{29}[C@H](O)C)C)=O)C  SMILES CCC(C1C(OC(C{21}C(CC(NC(C(N1C)=O)CC2=CC=CC=C2)=O)O)C(CCCC{29}[C@H](O)C)C)=O)C  SMILES CC(C[C@H]1C(O[C@@H](C{21}[C@H](C(C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(CCCC{29}[C@H](O)C)C)=O)C  SMILES C{29}[C@@H](O)CCCCC(C)[C@@H]1C{21}C(O)C(C)C(NC(CC2=CC=CC=C2)C(N(C)[C@@H](C(C)C)C(O1)=O)=O)=O    SMILES C[C@]12CCC3C({14}[C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C{3}[C@H](CC[C@]35C=O)O  SMILES CCCCCCCCCCCCCCCC{2}C(O)C(CCCCCCCCCCCCCC){1}C(=O)O  SMILES O=C1C2=C(C(C=C{3}C(O)=C3)=C3O1)OC4=C2C=CC(O)=C4  SMILES CC1(C){3}[C@@H](O)CC[C@@]2([H])[C@]3(C)CC[C@]4(C)[C@@H]([C@H](C){22}[C@H](O){23}[C@@H](O){24}[C@@H](O){25}C(C)(O)C)CC[C@](C)4[C@@]([H])3CC=C12  SMILES C[C@@]12C{16}[C@@H](O)[C@H]({20}[C@](C(/C=C/{25}C(C)(O)C)=O)(O)C)[C@@]1(C)CC([C@]3(C)[C@H]2CC=C4[C@H]3C={2}C(O)C(C4(C)C)=O)=O  SMILES C{25}[C@](C)(O)C6CC[C@@](C)(C4{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)O6    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@H](O)C(C)=C)CC[C@](C)4[C@@](C)3CCC12  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){25}C(C)(O)C)CC[C@](C)4[C@@](C)3CCC12    SMILES O={11}C(O)/C1=C/O{1}[C@@H](O)C2/C({10}CO)=C\{6}[C@H](O)C12  SMILES O=C(OC)C1=CO{2}[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]2C3=C{57}C(O)={56}C(O)C=C3CCN2  SMILES CC4(C)OC(=O)C{11}[C@H](O)[C@]5(C)[C@H]3CC[C@@](C)({17}[C@@H](O)c1ccoc1)[C@@]2(O[C@@H]2{16}C(=O)O)[C@]3(C)C(=O)C[C@@H]45  SMILES C/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\{1}CO  SMILES CC1={6}C(O)C={8}C(O)C2=C1C(C)=C({11}CO)OC2=O  SMILES COC1=CC(/C=C/{59}CO)=CC2=C1OC(C3=CC(OC)={54}C(O)C=C3)C2{9}CO    SMILES O{56}C1={57}C(O)C=C2[C@H]3C[C@H]4[C@@H](C=C){2}[C@H](O)OC=C4C(N3CCC2=C1)=O  SMILES C[C@@H]1C{4}[C@H](O)CC(C)(C){1}[C@@]1(O)/C=C/C(C)=O  SMILES CC1=CC2=C(C(C3=C({5}C(O)=C(OC){7}C(O)={8}C3O)C2=O)=O){1}C(O)=C1  SMILES O{1}CCNC{5}CO  SMILES C[C@@]12CC{6}[C@H](O)[C@]3(CO2)[C@@H]1{1}[C@H](O)[C@H]({11}C(C)(O)C)CC3  SMILES C{11}C([C@@H]1CC[C@]2({14}CO){1}[C@@H](O)CCC([C@H]2{6}[C@@H]1O)=C)(O)C    SMILES COc1cc(CC{9}C(=O)O)cc{4}c1O  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)CCC4[C@]3(C)CC{3}[C@H](O)C4  SMILES O{2}C(CO)C1OC(CO)CO1    SMILES O{3}C{2}C(O)C1OC{4}(CO)CO1  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]46CC[C@@H]5[C@](C)({30}CO)OC6=O  SMILES CC1(C)CCCC2=C1{6}C(O)={7}C(O)C3=C2CC[C@](C)(C=C){14}[C@@H]3O  SMILES COC1=CC(OC(C2=C3C={54}C(O)C={52}C2O)=O)=C3C(C)=C1  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC{3}[C@](O)({16}CO)C1=C\[C@@]2(C)CC3  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC{3}[C@@](O)({16}CO)C1=C\[C@@]2(C)CC3  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)/C1=C(C(=O)CC1)\{1}[C@H](O)[C@@]2(C)CC3  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]1CC/C({16}CO)=C1/{1}[C@H](O)[C@@]2(C)CC3  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1C/C=C({16}CO)\C1=C\[C@@]2(C)CC3  SMILES Cc1cn3c(=O)nc1[C@@H]2N(C(=O)NC(=O)[C@]2(C)O)[C@H]5C[C@H](OP(=O)(O)OC[C@H]4O[C@@H]3C{3}[C@@H]4O)[C@@H]({5}CO)O5  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)[C@H]5C[C@]6(C(O5)=O)[C@H]4CC(C)(C)C{22}[C@@H]6O  SMILES COC1=C{5}C(O)=C2C(OC(C3=CC=CC={52}C3O)=CC2=O)=C1  SMILES C[C@@]12[C@](C{7}[C@H](O)C3=C[C@@](C)(C{16}CO)CC[C@@]32[H])([H])[C@](C)(OO)CCC1  SMILES O{1}[C@H]1/C([C@H](CC(OC)=O)C({6}C(O)=O)=CO1)=C/{10}CO  SMILES Cc3c{8}c(O)c2C(=O)c1{1}c(O)c{3}c(O)cc1{10}Cc2c3  SMILES O{3}[C@H]1CC[C@@]2(C)C(CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@]({29}C(O)=O)(C)CC3)(C)C4=C5)(C)C2C5=O)C1(C)C    SMILES CC1([C@]2([H])CC[C@@]3([C@]([C@]2(CC{3}[C@@H]1O)C)([H])C(C=C4[C@@H]5C[C@@]({29}C(O)=O)(CC[C@@]5(CC[C@]43C)C)C)=O)C)C  SMILES CC(=O)[C@@H]3CC{14}[C@]4(O)[C@@H]2CC[C@H]1C{3}[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C  SMILES O=C1C2=CO{6}[C@@H](O)[C@H](C=C)[C@]2([H])C[C@H](OC)O1  SMILES CC1C(/C(C(N1C)=O)={7}C(O)\C(CCCCCCCCCCCCCCC{24}CO)C)=O  SMILES O=C1CCC[C@@]2([C@]34CCCC([C@]3(C)[C@@H](CC[C@@]5(C)[C@H]6CC[C@@H]5[C@@H](C7CC(C)(O)C(O)(C)C(O)O7)C)[C@H]6[C@H]8{3}[C@@H]4O)=O)[C@@]1(C)[C@@H](CC[C@@]9(C)[C@H]%10CC[C@@H]9[C@H](C)C%11OC(O)C(O)(C)C(C)(O)C%11)[C@H]%10[C@H]8{53}[C@@H]2O  SMILES CC(C)/C3=C/2[C@H]1C{9}[C@@H](O)/C({15}CO)=C\{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3    SMILES C[C@]12CC{3}[C@@H](C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(=C)CC7)C(=O)O6)C)C)(C)C)O  SMILES O=C1C2=CO{6}[C@@H](O)[C@H]([C@@H]3OC3){4}[C@]2(O)CCO1  SMILES CCCCC{17}C(O)C{15}C(O)CC(=O)OC(CCCCC)C{9}C(O)CC(=O)OC(CCCCC)C{3}C(O)C{1}C(=O)O  SMILES O{6}C[C@@H]1{4}[C@@H](O){3}[C@H](O)CCN1  SMILES O=C1OC2=C(C(OC)={6}C(O)C(OC)=C2)C=C1  SMILES C[C@H]1[C@@H]2[C@H](C{14}[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}[C@@]1(CCC(C){26}[CH2]O)O  SMILES C[C@H]1[C@@H]2[C@H](C{14}[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}[C@]1(CCC(C){26}[CH2]O)O  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(CCC(C){26}[CH2]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)CC3  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 O=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@H](C)OC(C5=CN=CC=C5)C)(O)CC4)/C=C/C6=CC=CC=C6    SMILES C{5}[C@]12O[C@H]1C[C@]1(O)C=CO{1}[C@@H](O)[C@@H]12    SMILES C{8}[C@]1(O)C{6}[C@@H](O)[C@@H]2C=CO{1}[C@@H](O)[C@@H]21  SMILES O=C(C[C@H](C)C(O)=O)[C@@H](C)[C@@]1([H])C{15}[C@H](O)[C@@]([C@]1(C)CC2=O)(C)C3=C2[C@]4(C)[C@](C[C@@H]3O)([H])C(C)(C){3}[C@@H](O)CC4  SMILES C/C(C)=C\CCC({21}C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)[C@](C)(C)C3CC4  SMILES O={11}C(O)C1=CO{1}[C@H](O)[C@@H]2[C@H]1C{7}[C@H](O)C2=C    SMILES CC1=NC=C(CO)C(COC)={3}C1O  SMILES C/C(C)=C/CC{20}[C@](C)(O)C1CC[C@@]4(C)C1{12}[C@@H](O)CC3[C@]2(C)CC{3}[C@@H](O)[C@](C)(C)C2CC[C@@]34C  SMILES CC(C)([C@](CC[C@@]([C@@]1(CC[C@]2([C@H](O3)C[C@](C3=O)(C[C@]2(C1=C4)[H])C)C)C)5C)6[H]){3}[C@@H](O)CC[C@]6(C)[C@@]5([H])C4=O  SMILES O{4}C1=CC=C(C2=C{52}C(O)=C({54}C(O)={55}C2O)C3=CC={104}C(O)C=C3)C=C1  SMILES O=C1C=C2CC{4}[C@H](O)C[C@@H]2O1  SMILES O=C1C[C@H]2CC{4}[C@H](O)C[C@H]2O1    SMILES O{1}C1=CC={4}C(O)C(/C=C/C=C/C)=C1{7}CO  SMILES O{1}C1=CC={4}C(O)C(/C=C/CCC)=C1{7}CO  SMILES O{1}C1=CC={4}C(O)C(CCCCC)=C1{7}CO  SMILES C{9}[C@@H](O)C1{1}[C@H](O)O/C=C({11}C(=O)O)\C1C{7}C(=O)O  SMILES O=C1O{4}[C@H](C({11}[C@@H](C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O  SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO    SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)({23}CO){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O{3}[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC{14}[C@]4(O)[C@@H]3CC{5}[C@]2(O)C1    SMILES O=c1{3}c(O)c(-c2ccc{54}(O)cc2)oc2{8}c(O){7}c(O)c{5}c(O)c12  SMILES COc1ccc(CCC(=O)c2{2}c(O)c{4}c(O)c{6}c2O)c{53}c1O  SMILES CCCCCCCC/C=C/CCCCC{1}C(=O)O  SMILES CCCCCCCCCCCCCC/C={1}C/O  SMILES CC(=O)[C@H]3CC{14}[C@]4(O)[C@@H]2CC[C@H]1C{3}[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C    SMILES [H][C@]1(O[C@@]2(OC[C@H](C)C{23}[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])C{6}[C@H](O)[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C=CCC1=CC(C2=CC={54}C(C(CC=C)=C2)O)={2}C(O)C=C1  SMILES CC1=COC2=C1{12}C(O)={11}C(O)C3=C2C=CC4=C3CCCC4(C)C  SMILES CCCCCCCCCCCCCCCCCC([C@H](C)C[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)O  SMILES CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[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 C[C@]1({19}C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)({15}[C@H](O){16}CO)C3  SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C{3}[C@@H](O)CC[C@]34C=O){14}[C@@]1(O)CCC2C5=CC(OC5)=O  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 C/C=C/C=C/C1=CC2=C(CO1){8}C(O)={7}C(O){6}C(O)=C2    SMILES O=Cc1c{1}[nH]c2ccccc12  SMILES O={8}C(O)C1=CNC2=CC=CC=C21    SMILES C1=CC=C2C(=C1)C(=C{1}N2)CC(=O){51}C(=O)O  SMILES O{11}C(C1=CO{1}[C@@H](O)C2[C@@H]1{8}[C@H](O)C{10}[C@]2(C)O)=O    SMILES O{11}C(C1=CO{1}[C@@H](O)C2[C@@H]1{8}[C@H](O){9}[C@H](O){10}[C@]2(C)O)=O  SMILES O{54}C1=CC=C(C(C2={2}C(O)C={4}C(O)C={6}C2O)=O)C=C1    SMILES CC(C){1}CO  SMILES OC1=C2C(C=C(C)OC2=O)=C{6}C(O)=C1    SMILES CC1(C){3}[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)({29}C(O)=O){21}[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES [H][C@]1(O[C@@]2(OC{25}[C@@](C)(O)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]2C{7}[C@H](O){8}[C@@](C)(O)[C@H]2COC1=O    SMILES C/C(C)=C\CC1=C2C(C(CC(C3=CC={54}C(O)C=C3)O2)=O)=C(OC)C={7}C1O  SMILES O=C1N{5}[C@H](O)C=C1C  SMILES CC(C(C[C@@H]1{20}[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@]3(C){15}[C@@H](O){16}[C@]2(O)O1)=C)C  SMILES O{7}C1=CC2=C(C=C1)C=C(C3=CC4=C(OCO4)C=C3OC)CO2    SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](C)({30}C(O)=O)[C@@H]6C[C@@](C(O6)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O{7}C1=CC2=C([C@H](C3={57}C(O)C={55}C(O)C([C@H](C4={107}C(O)C={105}C(O)C(C{103}[C@H]5O)=C4O[C@@H]5C6=C{113}C(O)={114}C(O){115}C(O)=C6){53}[C@H]7O)=C3O[C@@H]7C8=C{63}C(O)={64}C(O){65}C(O)=C8){3}[C@@H](O)[C@@H](C9=C{13}C(O)={14}C(O){15}C(O)=C9)O2){5}C(O)=C1  SMILES O{1}[C@H]1{5}[C@@H](O){4}[C@@H](O){3}[C@H](O){2}[C@H]1O  SMILES C1(CNC2=C3C(N=C{7}N3)=NC=N2)=CC=CO1  SMILES C[C@@]1(C2)[C@@H]({20}[C@](O)(C){21}[C@@H](O)/C=C/{24}C(O)(C)C){16}[C@H](O)C[C@@]1(C)[C@]3([H])CC=C4C(C)(C){3}[C@@H](O)CC[C@]4(C)[C@]3([H])C2=O  SMILES O{3}[C@H]1{2}[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)CC([C@@]([C@H](C)C(C)C)(C)[C@@]4([H]){30}C(O)=O)=O)([H])C1(C)C  SMILES O{3}[C@H]1{2}[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C{16}[C@@H](O)[C@@]([C@@H](C(C)C)CC5=O)(C)[C@]45[H])([H])C1(C)C  SMILES O{3}[C@H]1{2}[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C{16}[C@@H](O)[C@](C)([C@@H](C(C)C)CC(O5)=O)[C@]45[H])([H])C1(C)C  SMILES O{3}[C@H]1{2}[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C{16}[C@@H](O)[C@](C)([C@@H](C(C)C)COC5=O)[C@]45[H])([H])C1(C)C  SMILES CC1(C2(CCC1C{2}[C@H]2O)C)C  SMILES C{12}[C@H](O)[C@H](O)c2cnc1nc(N)[nH]c(=O)c1n2  SMILES C[C@]12[C@H](CC=C(C)[C@H]2CC/C(C)=C/{15}CO)C(C)(C){3}[C@H](O){2}[C@@H](O)C1  SMILES CC(C(CC[C@@H]({21}C(O)=O)[C@H]1CC[C@]2(C)[C@]1(C)CCC3=C2{7}[C@H](O)C[C@@H]4[C@]3(C)CC{3}[C@H](O)C4(C)C)=C)C  SMILES O{1}[C@H]1[C@H]2[C@@H](C({11}C(O)=O)=CO1){6}[C@H](O){7}[C@H](O){8}[C@@]2(O)C        SMILES C/C=C/1[C@H]{1}(O)O/C=C(C(=O)OC)\C1CC(=O)OCCc2ccc{13}(O)cc2  SMILES C=C{1}C(C)(O)CC/C=C(C)/C    SMILES C/C(C)=C\CC{6}C(C)(O)C=C    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 C[C@H](CC{21}C(=O)O)[C@H]3CC[C@H]4[C@@H]2CC[C@@H]1C{3}[C@H](O)CC[C@]1(C)[C@H]2CC[C@]34C  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])[C@H](C(C)=C)CC[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O{3}C(C=C1)=CC2=C1[C@H](OC3=CC4=C(OCO4)C=C53)[C@H]5CO2  SMILES C[C@]12CC{3}[C@@H](C(C)([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]56[C@H]4CC(C)([C@H](C6)OC5=O)C)C)C)C)O  SMILES O{4}C1={3}C(O)C=C(C(C2={52}C(O){53}C={54}C(O)C={56}C2O)=O)C=C1  SMILES CC1=CC2=C(C={7}C1O)C(=O)C3=C(C2=O)C=C(C={1}C3O)OC  SMILES O=C2c1{4}c(O)c{6}c(O)cc1O{2}C2(O)Cc3cc{54}c(O)cc3  SMILES C/C([C@H]1CCC2C3=C(C(C)=C4C{8}C(CCC4=C3)O)CC[C@]12C)=C\{23}C(O)C(C)C(C)C  SMILES COC1=CC(C(OC2=CC(C=C3OC(C4=CC=C(O){54}C(O)=C4)=CC5=C32)=O)={3}C5O)=CC(OC)=C1O  SMILES Cc1c{8}c(O)c2c(c1){10}[C@@H](O)c1c{3}c(O)c{1}c(O)c1C2=O    SMILES C{2}[C@@H](C(OC)=O)O  SMILES O{1}C/[N+]([O-])=N/C    SMILES O{6}C1=CC=C2C=C(OC2=C1)C3=C{53}C(O)=C{55}C(O)=C3  SMILES CN1CC[C@]23C4=C5C=C{3}C(O)=C4O[C@H]2{6}[C@@H](O)C=C[C@H]3[C@H]1C5  SMILES C/C(C)=C\CC1=C(OC2=C(C1=O){5}C(O)=CC3=C2C=CC(C)(O3)C)C4={52}C(O)C={54}C(O)C=C4  SMILES CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O){1}O  SMILES CCCCCCCCCCCCCCCCCCCCCCC({1}C(=O)O)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC  SMILES CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC){1}C(=O)O    SMILES CCCCCCCCCCCCCCCCCC/C=CCCCCCCCC/C=CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC){1}C(=O)O  SMILES COC1=C(C(CO2)=C({7}C(O)=C1C/C=C({54}C(C{56}C(O)=O)O)\C)C2=O)C  SMILES CO/C1={3}C(O)/CC(O)(CO)CC1=O  SMILES [H][C@]12/C=C\[C@@H](C)[C@@H](/C=C/{5}[C@H](O)C{3}[C@@H](O)CC(N)=O)[C@@]1([H])[C@@H](C)C[C@H](C)C2  SMILES C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)\CC(O)CC1(C)C)/C=C/C=C(C)/C=C/C=C(C)/C=C/{29}C(O)C(C)(C)O  SMILES BrC1=CC(C(F)(F)F)=CC={1}C1{7}NO  SMILES O{2}C(CO)C(NCCCCN)=O  SMILES CN1CCC[C@H]1{1}C(=O)O  SMILES C/C(C)=C/CNC1=C2C({9}[NH+]=C{7}N2)=NC=N1  SMILES Oc2ccc1{1}c(O)cccc1c2  SMILES O{1}c1cccc2cccc(O)c12    SMILES O=C1N[C@@H]2C(=C{2}[C@H](O){3}[C@@H](O){4}[C@H]2O)c2cc3c({7}c(O)c21)OCO3  SMILES O=C(/C=C/C1=CC={54}C(O)C=C1)C2={2}C(O)C={4}C(O)C={6}C2O    SMILES COc1{7}c(O)cc2oc(-c3cc{54}c(O){53}c(O)c3)cc(=O)c2{5}c1O  SMILES CC1=C{6}C(O)=CC(OC2=C3{1}C(O)=C{3}C(O)=C2)=C1C3=O  SMILES C[C@@]5(C)CC[C@]4({28}C(=O)O)CCC1/C(=C\CC2[C@@]1(C)CCC3[C@@](C)(C){3}[C@@H](O)CC[C@]23C)C4C5  SMILES O={1}C(O)CC/C=C/C=C/CC{10}CO          SMILES CC4(C)OC(=O)/C=C\[C@]5(C)[C@H]3CC[C@@](C)({17}[C@@H](O)c1ccoc1)[C@]2(O[C@H]2{16}C(=O)O)[C@]3(C)C(=O)CC45  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@]({30}C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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)[C@H]1CC[C@]23C)[C@@H]4C5  SMILES C[C@]1({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)({29}C(O)=O){21}[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@]({23}CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC(C)(C)CC1=O  SMILES CC1(C){3}[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)({29}C(O)){21}[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)({29}C(O)){21}[C@@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)({29}C(O)=O){21}[C@@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C/C(=C/CC[C@@H](C)[C@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C)C(=O)CC[C@]1(C)C2=C\{12}[C@@H](O)[C@]34C){23}C(=O)O  SMILES C/C(=C/CC[C@@H](C)[C@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C){3}[C@@H](O)CC[C@]1(C)C2=C\{12}[C@@H](O)[C@]34C){23}C(=O)O  SMILES C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)/C4=C(C{12}[C@@H](O)[C@]12C)/[C@@]3(C)CC{3}[C@H](O)C(C)(C)[C@@H]3CC4=O){23}C(=O)O    SMILES COc1{7}c(O)cc2oc(-c3ccccc3)cc(=O)c2{5}c1O  SMILES C{10}[C@@H](CC1=CC2=C(C(O1)=O){8}C(O)=C{6}C(O)=C2)O  SMILES COc1ccc({7}CO)cc1  SMILES C1=CC(=CC=C1{7}C(=O)O)N=[N+]=[N-]      SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)C{5}C(O){6}[C@]12O    SMILES [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){2}[C@@H](O){1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES O{1}C1=CC=C(O)C=C1C[C@@H](O)C(O)(C)C    SMILES O{1}C1=CC={6}C(O)C=C1C{8}[C@@H](O)C(O)(C)C        SMILES O{19}C(C(CC)C)C(C)/C=C(C)/{15}[C@@H](O)[C@@H](C)/C=C(C)/{11}[C@@H](O)[C@@H](C)/C=C(C)/{7}[C@@H](O)[C@@H](C)/C=C(C)/{3}C(O)C({1}C(O)=O)C  SMILES COC(=O)C1=CO{1}C(O)C2[C@H](C){7}[C@@H](O)C{5}C12O  SMILES O=C1C=C2C=C{4}[C@@H](O)C[C@H]2O1    SMILES O=C1C=C2C=C{1}[C@@H](O)C[C@H]2O1  SMILES C[C@H]1CO[C@@]2({7}[C@H](O){6}[C@@]3(O){1}[C@@H](O)C[C@H]({13}C(O)=O)C[C@H]3O2)C{10}[C@H]1O  SMILES C[C@@]1(CC[C@]2({30}C(O)=O)CC[C@]3(C([C@@H]2C1)=CC[C@@H]4[C@]5(C{2}[C@H]({3}[C@H]([C@]([C@@H]5CC[C@@]34C)({23}O)C)O)O)C)C){28}C(OC)=O    SMILES O{3}[C@@H](C1)C(C)(C)C({6}[C@@](C[C@]2(C{16}[C@]3(O)C)[C@H]4CC[C@@H]3C2)(O)[C@H]1C4=C)=O  SMILES O{3}[C@@H](C1)C(C)(C)C([C@H](C[C@]2(C{16}[C@]3(O)C)[C@H]4CC[C@@H]3C2)[C@H]1C4=C)=O  SMILES C[C@@H]1C[C@@H]2C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(C[C@H]3[C@H](C){3}[C@@H](O)C[C@@H](CC({8}[C@]1(O)O2)=O)O3)=O        SMILES CC([C@H]1CC{14}[C@]2(O)[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES C{20}[C@@H](O)[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 CC(=O)[C@H]3{16}[C@H](O){15}[C@@H](O){14}[C@]4(O)C2CCC1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C    SMILES O{1}CC{3}CO  SMILES C[C@@H]({26}CO)CC{22}[C@@]5(O)OC4CC3C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C  SMILES O{12}[C@H]1[C@@]([C@]({20}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){3}[C@H]4O)([H]){6}[C@H]3O  SMILES COC1=C{3}C(O)=CC(C(C2=C3{8}C(O)=CC(C)=C2)=O)=C1C3=O  SMILES C[C@@H]1CC2=CC=C{8}C(O)=C2C(O1)=O  SMILES CCCCCCCC{3}[C@H](O)C{1}C(=O)O  SMILES CC[C@@H]({20}[C@@H](CCCCCCC/C=C/C=C/CCC1=C{1}C(O)=C{3}C(O)=C1)O)C  SMILES O=C1C2={5}C(O)C=C(OC)C=C2OC(C3=CC={54}C(O)C=C3)={3}C1O  SMILES CO[C@H]1/C=C/O[C@@]5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C){23}[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(/C=N\N2CCN(C)CC2)c(O)c3c4C5=O  SMILES CC1(C){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@@H]1CC[C@@]2(CC[C@@]3(C([C@@H]2{19}[C@@]1(O)C)=CC[C@@H]4[C@]5(CC{3}[C@@H]([C@@]({23}C(O)=O)([C@@H]5CC[C@]43C)C)O)C)C){28}C(O)=O  SMILES CC1={3}C(O)C=C2C(C(C3=CC=CC=C3C2=O)=O)={1}C1O  SMILES C[C@@]1(CCC(C2=C1)[C@@](C)(CCC([C@@]3({19}CO)C)O)C3C[C@H]2O)C=C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@H](O)[C@]6(CO5)[C@H]4C[C@](C)({29}CO)CC6)[C@@]1({23}CO)C  SMILES CC([C@]1(O)CC{17}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H]){11}[C@@H](O){12}[C@@H](O)[C@]12C)=O  SMILES C[C@]12CC{3}[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2{11}[C@H](O)C[C@@]4(C){14}[C@]3(O)CC[C@@H]4C5=CC(OC5)=O  SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CCC(C)(C)CO3)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)C{2}[C@H](O){3}[C@H](O)C6  SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC{14}[C@]4(O)[C@@H]3CCC2=C1  SMILES O{51}C[C@@H]([C@H]({1}CO)CC1=CC={7}C(O)C(OC)=C1)CC2=CC(OC)={57}C(O)C=C2  SMILES O=C(C1=CO{1}[C@@H](O)[C@H](C=C)[C@@H]1C{7}C(O){57}O)OC  SMILES C=C[C@@H]1[C@H](C{9}C(O)=O)C({7}C(O)=O)=CO{2}[C@H]1O  SMILES O{3}[C@H]1CC[C@]2(C=O)[C@@H]3[C@H]({14}[C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C{11}[C@H]3O)CC[C@@H]2C1    SMILES CC1={3}C(O)C=C2{5}[C@](C)(O){6}[C@@H](O)C[C@@H](C(C)C)C2=C1  SMILES C1={54}C(O)C=CC(C2={3}C(O)C(C3=C(C(OC)={7}C(O)C={5}C3O)O2)=O)=C1    SMILES C[C@]5(C)CC[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)C4{19}[C@@H]5O      SMILES C/C(CCO)=C/C(N(O)CCC[C@@H]1NC([C@H](CCCN(O)C(C[C@](C)(O)C{11}CO)=O)NC1=O)=O)=O  SMILES C/C=C(NC(=S)CC(NC(C)=O)C(=O)O)/{1}C(=O)O  SMILES CC(CC(C(O)=C1C([C@@H]2C[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CCC(O)CCCC(O)CCCCC{34}O  SMILES CC(O)(CC(=O)O)Cc3ccc2c(=O)c1c(O){7}cccc1c(=O)c2c3O  SMILES CC2(O)CC(=O){12}[C@]1(O)c4c(/C=C\[C@]1(O)C2)c(=O)c3c(O){9}cccc3c4=O  SMILES CCC(CC(/C=C({13}[C@H]([C@H](/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C({1}C(O)=O)\C)C)O)\C)C)O)\C)C)O)\C)C)C  SMILES CCC4(O)C{7}C(O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2cc3C4{13}C(=O)O  SMILES CN[C@H](CC(C)C)C(=O)N[C@H]7C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1c3cc2ccc3O){8}[C@H](O)c4ccc(cc4)Oc8cc5cc(Oc6ccc(cc6Cl)[C@H]7O){4}c8O  SMILES C[C@@H]1C[C@H]({24}[C@H](O)C(C)(C)O)O{16}C2(O)[C@H]1[C@@]3(C)CC[C@@]45C[C@@]46CC{3}[C@H](O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C){15}[C@H]2O  SMILES C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC{3}[C@@H]([C@]5(C){24}CO)O)C)C)[C@@H]1CC({22}[C@H](C2)O)(C)C)C  SMILES C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C  SMILES C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C){35}[C@@H]1O)C[C@H](O)[C@H]2C(=O)O  SMILES C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O  SMILES C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC{3}[C@@H](C6)O)C)C)C)OC1  SMILES N#CCc3ccc2/C=C\1/C=C\[C@H](O){4}[C@]1(O)c2c3Cl  SMILES NC(CC(O)c1ccccn1){1}C(=O)O  SMILES O=C(CCC(NCC{1}CO)=O)NC1=CC=CC=C1C(OC)=O  SMILES O={12}C(O)C1{2}NC3C{7}C(O)CC2(OC(=O)NC12)C3O  SMILES O{3}[C@@H]([C@@H](C1=C{53}C(O)={54}C(O){55}C(O)=C1)O2)CC3=C2C={5}C(O)C={7}C3O  SMILES O{4}C1=CC={1}C(O)C(OC)=C1  SMILES O{54}C1=CC=C(C2=CC(C3=C{6}C(O)={7}C(O)C=C3O2)=O)C=C1  SMILES O{8}C1=CC2=C(C3={3}C(O)C(C4=CC={54}C(O){53}C(O)=C4)=[O+]2)C(OC(C)=C3)=C1  SMILES O{8}C1=CC2=C(C3={3}C(O)C(C4=C{55}C(O)={54}C(O){53}C(O)=C4)=[O+]2)C(OC(C)=C3)=C1    SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12NC[C@H](C)C{23}[C@@H]2O  SMILES C[C@]12C(C{3}[C@@H](O)C{1}[C@@H]2O)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@@]([H])([C@]5([H])OC(C({27}CO)=C(C)C5)=O)C    SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@H]4C[C@@](C=O)2[C@]({13}[C@](O)=O)3C(C({19}CO)C)=C4  SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@H]4C[C@@](C=O)2[C@]({13}[C@](O)=O)3C5(C(C)C5)C4=O  SMILES CCCCCCCCC/C=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES O{3}[C@H](C1){2}[C@H](O){1}[C@@H](O)[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5  SMILES [H][C@]1(O[C@](OCC2=C)({23}[C@@H](O){24}[C@H]2O)[C@H]3{21}CO)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 COC1={9}C(O)C2=C(C(C3=C(O2)C=C(C)C={14}C3O)=O){6}C(O)=C1  SMILES CC1=C(C)C(C)=C(CCC[C@@]2({13}CO)C)C2=C1  SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])C2C/C=C4C([C@@](OC5)(C)OC/4=O)[C@]5([H])OC3=O  SMILES C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO{21}[C@H]1O  SMILES O{9}C/C=C/c1ccccc1  SMILES O{3}[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(C{16}[C@@H]([C@@]5(C4[C@@H]({20}[C@](C)(CC5)O)C)C)O)C)C)C  SMILES O{3}[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4[C@@H]({20}[C@](C)(CC5)O)C){28}CO)C)C)C  SMILES OS(=O)(CC{2}N)=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{23}[C@@H](O)[C@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5(CO)C  SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C{3}C(O)CC[C@]34C  SMILES C{13}C(O)CCCCCCCCCCC{1}CO  SMILES C{3}[C@]4(O)CC(=O)c2c(ccc3c(=O)c1c(O){9}cccc1c(=O)c23)C4  SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1  SMILES C[C@@H]([C@H]1{16}[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC{3}[C@H](O)[C@]5({29}CO)C)C4)[C@@H]6CCC(C)(C)O6  SMILES O{3}[C@H]1CC[C@]23C[C@]24CC[C@]5(C)[C@@H]([C@@H]({22}C(O)C/C=C({26}CO)/C)C)CC[C@@]5(C)[C@@H]4CC[C@H]3C1(C)C  SMILES O{2}[C@@H]1C[C@@]2(C)[C@H](C(C)(C){3}[C@@H]1O)CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5({28}C(O)=O)[C@H]4{19}[C@H](O)C(C)(C)CC5  SMILES O{7}[C@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES O{8}C1=C(C2=O)C(CC(C3=CC={4}C(O)C(OC)=C3)O2)=CC=C1  SMILES O{9}C[C@H]1[C@@H](c2ccc3c(c2)OCO3)OC[C@H]1{7}[C@@H](O)c1ccc2c(c1)OCO2  SMILES COc1c{8}c(O)c2c(O)c3c(cc2c1)C{3}[C@](C)(O)CC3=O  SMILES C{8}C(C)(O)[C@@H]1CC[C@@H]({7}CO)CC1    SMILES C[C@H]1CC[C@@H]2/C(CC(C)(C)C[C@@H]21)=C({11}CO)\C  SMILES O{1}C1=CC(Cl)=CC=C1OC2=CC=C(C=C2Cl)Cl  SMILES C[C@H]1CO[C@@]2({23}[C@@H](O){24}[C@@H]1O)[C@@H]({21}CO)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C){1}[C@H](O)C{3}[C@H](O)C6)=O)O2  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@]({30}C(O)=O)(C)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC({26}CO)CCC(=O)[C@@H](C)C4{16}[C@H](O)CC3C2CC/C1=C/C(=O)CC[C@]1(C)C2CC[C@@]34C            SMILES O=C1C2=C(C(C3=C({9}C=CC=C31)O)=O)C=C[C@@](O)({12}[C@@]24O)C[C@](C)(CC4=O)O  SMILES O=C1C2=C(C=CC(C[C@](C3)(O)C)C2C3=O)C(C4=C(O){9}C=CC=C41)=O  SMILES O{7}C1=C(C=C(C2=C1OC(C3=C24)=O)C(OC4={2}C({3}C(O)=C3)O)=O)OC5={53}C({54}C(O)={55}C(C=C5{57}C(O)=O)O)O    SMILES COc3c{5}c(O)c2c(=O)c(c1c{53}c(O)c(OC)c(OC)c1)coc2c3  SMILES C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3{16}[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O  SMILES C[C@]1(C=C)CCC([C@@](C{3}[C@H]({2}[C@H](O)[C@]2(C){19}CO)O)(C2CC3=O)C)=C3C1  SMILES C[C@]1(C=C)CCC2[C@@](C{3}[C@H]({2}[C@H](O)[C@]3(C){19}CO)O)(C3{6}[C@@H](C=C2C1)O)C  SMILES C[C@]1(C=C)CCC2[C@@](C{3}[C@H]({2}[C@H](O)[C@]3(C){19}CO)O)(C3{6}[C@H](C=C2C1)O)C  SMILES C[C@@](CC1)(C=C)CC2=C1[C@]3(C)C(C{7}[C@H]2O)[C@@](C)({19}CO){3}[C@@H](O){2}[C@H](O)C3  SMILES C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)C{2}[C@@H](O){3}[C@H](O)[C@]3(C){19}CO  SMILES C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)({19}CO){3}[C@@H](O)CC[C@]12C)C3  SMILES C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)({19}CO){3}[C@@H](O){2}[C@H](O)C[C@]12C)C3  SMILES C[C@@]1(C(CC=C2C1CC[C@@]({20}[C@@H](O)CCl)(C)C2)[C@@]3(C){19}CO)CCC3=O  SMILES O=C1C2=CO{6}[C@@H](O)[C@H](C=C)[C@]2([H])C[C@@H](OC)O1  SMILES O=C1[C@@]2(C)[C@@]([C@H]3C[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@]([H])([C@]6([H])OC(C({27}CO)=C(C)C6)=O)C)(O3){4}[C@@H](O)C=C1  SMILES C/C(C)=C\CC1={52}C(O)C(C(/C=C/C2=CC={54}C(C=C2)O)=O)=C(OC)C={4}C1O  SMILES O=C1C2=C(OC3={4}C({3}C(O)=C{1}C(O)=C31)O)C=CC=C2  SMILES [H][C@]/12CC[C@](C)(C{16}CO)CC1=C\C[C@@]3(C){4}[C@@](C)(O)CCC[C@]23C      SMILES CCCCCCCCCCCCCCCCCCCCCCCC[C@H]({1}C(=O)O)[C@@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC  SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(C)C  SMILES C[C@]12C(C)=CCCC1[C@@](C)(CC{11}C(C=C)(O)C)[C@H](C)C{4}[C@@H]2O  SMILES O=C1C{3}[C@H](O){4}[C@H](O)[C@@H](C)O1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(CO5)=CC5=O)=CC[C@@]4([H]){8}[C@]3(O)CC[C@@]([H])2C1  SMILES COC1=CC([C@@H]2{1}[C@@]3(O)CO[C@H](C4=CC(OC)={54}C(O)C(OC)=C4)[C@@]3([H])CO2)=CC(OC)={104}C1O  SMILES O{4}C1=C(C=C(C=C1OC)[C@@H]2[C@@H]({9}CO)[C@@H](CC3=CC(OC)={54}C(C(OC)=C3)O)CO2)OC  SMILES O{4}C1=C(C=C(C=C1OC)[C@@H]2[C@@H]({9}CO)[C@@H](CC3=CC(OC)={54}C(C=C3)O)CO2)OC  SMILES O{6}C(C(OC)=C1)=C(OC)C=C1C[C@H]({152}CO)[C@@H]({153}CO)CC2=CC(OC)={54}C(O)C(OC)=C2  SMILES CC1(C)[C@@]2(C)C{2}[C@@H](O)[C@@H]1C{5}[C@@H]2O  SMILES CC3(C)Oc2ccc1ccc(=O)oc1c2{54}[C@@H](O){53}[C@H]3O  SMILES O{4}C1=CC([C@H]2[C@@H]3C4=CC={104}C(O)C=C4)=C5[C@H](C6=C7[C@@H](C8=C2C(O3)=C{63}C(O)=C8)[C@H](C9=CC={54}C(O)C=C9)OC7=C{13}C(O)=C6)[C@@H](C%10=CC={113}C(O)C=C%10)OC5=C1  SMILES CC(=CCC{8}[C@](C)(O)[C@@H]1CCC(=CC1)C)C  SMILES O{8}C[C@@H]([C@H]({58}CO)CC1=CC2=C(OCO2)C=C1)CC(C=C3)=CC4=C3OCO4  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 COC1={54}C(C=CC([C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(OC)={4}C(C=C4)O)=C1)O  SMILES O{3}[C@H]1[C@H](OC2=C{7}C(O)=C{5}C(O)=C2C1=O)C3=C{53}C(O)={54}C(C=C3)O  SMILES COC1={3}C(O)C=C2[C@@H](C3=CC(OC)={54}C(O)C=C3)[C@H]({9}CO)[C@@H]({10}CO)CC2=C1  SMILES O{54}C1=C(OC)C=C([C@@H]2[C@@]([C@@](CO2)([H])CC3=CC(OC)={104}C(O)C=C3)([H])CO)C=C1  SMILES COC1={104}C(O)C=CC(C{4}[C@@]2(O)CO[C@H](C3=CC(OC)={54}C(O)C=C3){3}[C@@]2(O){153}CO)=C1    SMILES O{3}[C@H]1[C@@H](OC2=C{7}C(O)=C{5}C(O)=C2C1=O)C3=C{53}C(O)={54}C(C=C3)O  SMILES COc1ccc([C@@H](O)CO)c{3}c1O  SMILES CCC/C=C\C=C\CCC1=C({7}C(O)=O){2}C(O)={3}C{4}C(O)=C1  SMILES CCC/C=C/C=C\CCC1=C({7}C(O)=O){2}C(O)={3}C{4}C(O)=C1  SMILES COC1=CC=C2C[C@@H]3C4=CC5=C(C=C4CCN3CC2={1}C1O)OCO5  SMILES COC1=CC=C2C[C@H]3C4=CC5=C(C=C4CCN3CC2={1}C1O)OCO5  SMILES S/{2}C(CC/C=C/S(C)=O)=N/OS(=O)(O)=O  SMILES CC1=C(/C=C/{9}[C@@H](C)O)C(C)(C)C{3}[C@H](O)C1  SMILES CC1(C)OC2(C)CC{4}C1(O)C{2}[C@H]2O  SMILES CC1(C)OC2(C)CCC1C{2}[C@H]2O  SMILES C[C@]1(C){2}[C@H](O)C2(C){6}[C@H](O)CC1{7}C2O  SMILES CC1(C)OC2(C)CCC1C{2}[C@@H]2O  SMILES CC1(C)OC2(C){2}[C@@H](O)CC1(O)C{6}[C@H]2O  SMILES O{1}[C@]1(S)C=C[C@H](O)C1  SMILES C[C@@H](O)C{2}[C@@H](O)C(O)=O  SMILES C[C@]1({9}CO)C(=O)C2(C)CC1C{6}[C@H]2O  SMILES C[C@]1(C)C(=O)C2(C)C{5}[C@H](O)C1C2  SMILES C[C@]1(C)C(=O)C2(C)CC1C{6}[C@H]2O  SMILES CC1=CC(C[C@](C)({11}CO){6}[C@@]1(O)/C=C/{9}[C@H](O)C)=O  SMILES C[C@H]1CC(=O)[C@@H]({11}C(C)(C)O)CC2C(C)C(=O)CC12  SMILES O=C(O)/C1=C/O{4}[C@@H](O)C2{5}[C@@H](O)CCC12  SMILES CC1(C)OC2(C)CCC1C{2}[C@H]2O  SMILES CC1(C)OC2(C)C{5}[C@@H](O)C1C{2}[C@H]2O  SMILES CC1(C)OC2(C)CCC1C{2}[C@@H]2O  SMILES CC1(C)OC2(C)CC{4}C1(O)C{2}[C@@H]2O  SMILES CC1(C)OC2({7}CO)CCC1C{2}[C@@H]2O  SMILES CC1(C)OC2(C)C{5}[C@@H](O)C1C{2}[C@@H]2O  SMILES C[C@@]1({8}CO)C(=O)C2({10}CO)CCC1C2  SMILES O{1}[C@@H]1C(C(C2=C({5}C(O)=C(OC)C={8}C2O)C3=O)=O)C3C{3}[C@](C)(O)C1  SMILES O{1}[C@@H]1C(C(C2=C(C=C(OC)C={8}C2O)C3=O)=O)C3C{3}[C@](C)(O)C1  SMILES C{3}[C@@]1(O)C{1}[C@H](O)C2=C(C(C3=C({8}C(O)=CC(OC)=C3)C2=O)=O)C1  SMILES C[C@]1({9}CO)C(=O)C2({10}CO)CCC1C2  SMILES O{1}[C@]1(C#N)C=C[C@H](O)C1  SMILES C[C@]1(C)C(=O)C2({10}CO)CCC1C2  SMILES C{9}[C@@H](O)/C=C/[C@H]1[C@H](C)C{3}[C@H](O)CC1(C)C  SMILES CC([C@@H]1CC[C@]2(C){1}[C@@H](O)CC{4}[C@](C)(O)[C@H]2{6}[C@@H]1O)C  SMILES C[C@]12CC[C@@H]3[C@@H](C3(C)C)[C@@H]1{4}[C@@](C)(O)CC{1}[C@@H]2O  SMILES C/C2=C/1C[C@H]({11}C(C)(C)O){8}[C@@H](O)C[C@H](C)C1CC2=O  SMILES COC1=CC=CC(C={9}C)=C1{7}CO  SMILES C[C@@H]({26}CO)C/C=C/5OC4CC3C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4{21}[C@]5(C)O  SMILES C[C@@H]1[C@@H](C/C=C({26}CO)\C)O[C@@H]2[C@H]1[C@@]3(C)CC[C@@]45C[C@@]46CC{3}[C@H](O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)C2  SMILES C[C@@H]([C@H]1{16}[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC{3}[C@H](O)C5(C)C)C4)[C@H]6C{26}[C@H](O)C(C)(C)O6  SMILES C[C@H]6COC5(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){24}[C@H]6O  SMILES CC(C)/C(CC[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)=C/C  SMILES CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(=C)C  SMILES CC(C)([C@]12[H]){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@H](C)CC{24}[C@H](O){25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])CC1=O  SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C{6}[C@H](O)[C@H]5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC([C@@]32C)=O)O[C@]16CC[C@@H](C)CO6  SMILES O{3}[C@H]1{2}[C@H](O){1}[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](C)CC6)O5)C1  SMILES O{3}[C@H](C1){2}[C@H](O){1}[C@@H](O)[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](C)CC6)O5  SMILES O=C(O)/{2}C(O)=C\c1ccc(O)cc1  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{2}[C@@](O)(CC)C#N  SMILES O=C1C(C=C{7}C(O)=C2)=C2O[C@@H](C3=CC={54}C(O)C=C3)C1  SMILES CCCCCC/C=C/{2}[C@@H](O){1}C(O)=O  SMILES C[C@@H](O)[C@@H](C){1}C(=O)O  SMILES CCCCCCCCC/C(C)=C/CC/C={4}C(O)/{3}[C@H](O){2}[C@H](N){1}CO  SMILES CCCCCCCCCCCCC/C=C/{3}[C@@H]({2}[C@@H]({1}CO)N)O  SMILES O=C1[C@@H]({8}[C@](C)(O){9}CO)CC[C@H](C)C1  SMILES C{7}C(O)(C)C(O)CCC({2}[C@@H](O)CO)=C  SMILES {1}OP(OC)(N)=O  SMILES O={1}C(O){2}[C@@H](O){3}C(C1=CC=CC=C1)(O)C2=CC=CC=C2  SMILES CCCCCCCCC{9}C(C)(O){8}C(O)CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES CCCCCCCCCC(C){8}C(O)CCCC{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES O{54}C1=CC=C([C@H]2OC3=C(C=C(CCCO)C=C3OC)[C@@H]2CO)C=C1OC  SMILES C=C(CCCCCCCCC)C(=O)CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  SMILES 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  SMILES C{7}C(C)(O)[C@H](O1)CC[C@@]1([C@@H](O)CO){10}CO  SMILES O=c2c1ccc{5}c(O)c1oc3{4}c(O){3}c(O){2}c(O){1}c(O)c23  SMILES O=c2c1c{7}c(O)ccc1oc3{4}c(O){3}c(O){2}c(O){1}c(O)c23  SMILES O=C(C1C(O)C(O){3}C(O){4}C1O)O  SMILES O=c2c1ccc{5}c(O)c1oc3c{3}c(O){2}c(O){1}c(O)c23  SMILES O=C(C1=C2{1}C(O)={2}C(O)C=C1)C3={5}C(O)C({11}CO)=CC=C3C2=O  SMILES CC(O)CCCCCCCCCCCC(O)C{1}CO  SMILES OCC(O)C(O)C(O){3}C(O)C{1}C(O)O  SMILES O=C1C2=C(OC3=C1C={7}C(O)C=C3){4}C(O)={3}C(O)C={1}C2O  SMILES O=c2c1{1}c(O)c{3}c(O)cc1oc3{5}c(O){6}c(O){7}c(O){8}c(O)c23  SMILES O=c2c1ccc{5}c(O)c1oc3c{3}c(O)c{1}c(O)c23  SMILES O=C1C2=C(OC3=C1C=C(OC){6}C(S)=C3){4}C={3}C(O)C={1}C2O  SMILES O=C1C2=C(OC3=C1C=C(OC)C=C3)C={3}C(O)C(OC)={1}C2O  SMILES CC1=CC2=C(C(C3=C(C={3}C(O)C={1}C3O)C2=O)=O)C=C1  SMILES C[C@H](O)CCCCCCCCCCC[C@@H](O)C{1}CO  SMILES C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C{1}CO  SMILES C[C@H](O)CCCCCCCCCCC[C@H](O)C{1}CO  SMILES O=C1C2=C({1}C(O)=C(OC)C={4}C2O)C(C3=C1{5}C(O)=CC=C3)=O  SMILES CC([C@@H](CC1)CC[C@@H]1{7}CO)=C  SMILES O=C1C2=C({1}C(O)=C(OC)C={4}C2O)C(C3=C1C=CC=C3)=O  SMILES CC([C@@H](CC1)CC[C@H]1{7}CO)=C  SMILES O=c2c1cc{6}c(O){5}c(O)c1oc3ccc{1}c(O)c23  SMILES [2H]C(O){2}[C@H](N){3}[C@@H](O)CC([2H])(C)O  SMILES [2H]{1}C({2}[C@@H]({3}[C@H](C[C@@](C)(O)[2H])O)N)O  SMILES O{1}CC(CCC({6}CO)=O)=O  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}CO  SMILES O{1}c1cccc2ccc{8}c(O)c12  SMILES O{1}C(OC(CO)CO){2}C(O)CO  SMILES O{52}C1=C(C=CC=C1){1}C(O){2}C(O)CC2=CC=CC=C2  SMILES CCC(C1=CC={4}C(O){3}C(O)=C1)=O  SMILES CC(=O)c1cc{4}c(O){3}c(O)c1  SMILES C[N+]1(Cc2ccc({1}C(O)=O)cc2)CCCCC1  SMILES N#N=N[C@@H]1O[C@H](CO){4}[C@@H](O)[C@H](O)[C@H]1O  SMILES O{11}C(C1=COCC2[C@@H](C{6}[C@H](C12)O)C)=O  SMILES O{28}C([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H]4[C@H]5[C@](CC[C@@H](C(C)=C)[C@]5(C)CCC(O4)=O)(C)[C@]3(C)CC2)=O  SMILES CC1(C)CC({6}C(N)=O)CC(C)(C)N1O  SMILES O=C1C2=C(C=C(OC)C={1}C2O)C(C3=C1C=CC=C3)=O  SMILES CC#CC#CC#C/C=C/CC{2}C({1}CO)O  SMILES CC#CC#CC#C/C=C/CC{3}C(C{1}CO)O  SMILES O{4}C1=C(C(C2=C(C={6}C(O)C={8}C2O)C3=O)=O)C3=CC(O4)=C1[C@H]5[C@@H]4OC{1}[C@H]5O    SMILES C1C[C@@H](NC1){1}C  SMILES N[C@H]1{4}[C@H](O)[C@@H](O){6}[C@H](O)[C@@H](NC)C1  SMILES O{1}C1=C2C=CC=CC2=CC=C1  SMILES CCCCC{3}C(C=C)O  SMILES O{11}C(C1=CC=CC2=NC3=C(C/C=C(C)\C)C=CC=C3N=C21)=O  SMILES O=C(OC1)C2=C1C=C(O)C(C/C=C(C)/CC/C=C(C)/CCCC(C){61}(O)C)=C2O      SMILES CC1=C2CC(=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 CC1=CC[C@@H]2C({11}C(=O)O)=CO{1}[C@@H](O)[C@H]12  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)C{6}[C@H](O)C12  SMILES C{7}C(C)(O)[C@@H](O1)CC[C@@]1(C=C){10}CO  SMILES COC(=O)/C1=C/O{1}[C@@H](O)/C(=C\{2}CO)C1CC(=O)OCCc2cc{13}c(O){12}c(O)c2  SMILES C{7}C(C)(O)[C@H](O1)CC[C@@]1(C=C){10}CO    SMILES CCCCCCCC{10}C(O)CCCCCCCC{1}C(=O)O  SMILES C{10}C(O)CCCCCCCCC(O)=O  SMILES CCCCCCCC{10}[C@@H](O)CCCCCCCC{1}C(=O)O  SMILES CC1=C[C@@H]2[C@H]({10}[C@](C)(O)CC[C@H]2{11}C(C)(O)C)CC1  SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC([C@H]2COC)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C  SMILES C/C1=C\[C@@H]2[C@H]([C@H](C)C(O2)=O)CC/C({14}C(O)=O)=C/CC1  SMILES O={1}C(O)CCCCCCCCCCC1=CC=C(F)C=C1  SMILES O={1}C(O)CCCCCCCCCCC1=CC=C(C(F)(F)F)C=C1  SMILES O{28}C([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3CC[C@H]4[C@](CC[C@@H]5[C@]4(C)[C@@H](C{3}C(O)=O)OC5(C)C)(C)[C@]3(C)CC2)=O  SMILES O=C(N1C2=C3{11}C(O)=CC=C2)C=CC4=C1C3=CC=N4  SMILES CCCCCCC{11}C(O)/C=C/C=C/CCCCC{1}C(O)=O  SMILES C[C@]12C{11}[C@@H](O)[C@H]3[C@@H](CC{5}[C@@]4(O)[C@]3(C=O)CCC=C4){14}[C@@]1(O)CC[C@@H]2C5=COC(C=C5)=O  SMILES CCCCCCC{11}C(O)CCCCCCCCC{1}C(O)=O  SMILES CC(C)([C@](CC[C@@]([C@@]1(C{16}[C@@H](O)[C@]2(CCC(C)(C[C@]2(C1=C3)[H])C){28}CO)C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O  SMILES C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC{4}[C@@H](C)O)[C@@H]3C[C@H]12  SMILES C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC{4}[C@@H](C)O  SMILES [H][C@@]12C(C(C=C1{15}CO)=O)=C(C{8}[C@@H]([C@@H]3[C@@H]2OC([C@H]3C)=O)O)C  SMILES C{4}[C@@H](O)CC[C@H]1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)[C@@H]3C  SMILES C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2CC=C1CC{4}[C@@H](C)O  SMILES C=C(C{8}[C@@H](O)C1[C@@H]2OC([C@H]1C)=O)[C@@]3([H])[C@]2([H])C({3}[C@@H](O)C3)=C  SMILES O=C1[C@@H](C)[C@@H]2{1}[C@@H](O)C/C(C=O)=C\CC/C({15}CO)=C/[C@H]2O1  SMILES C/C(NC(C{12}C(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC({28}C(O)CC(C)C)=O)=O)=C/C=C/C=C/C(C){1}C(O)=O  SMILES O={1}C(O)CCCCCCCCCCC{12}N  SMILES C[C@H]1CC[C@]2([H])/C(CC(C)(C)C[C@]21[H])=C({11}CO)\{12}CO  SMILES C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C{6}[C@H]([C@@H]6[C@@]5(CC{3}[C@@H](C6)O)C)O)C)C)OC1  SMILES O{3}[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C{12}C(=O)[C@@]4([H])[C@@]3(C)CC[C@@]4({20}[C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])C{12}[C@@H](O)[C@]4(C)[C@@H](C(CO5)=CC5=O){16}[C@@H](O)C{14}[C@]4(O)[C@]3([H])CC[C@@]([H])2C1  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]2CC[C@]34C  SMILES C/C(C)=C\{23}C(O)C[C@H]([C@@H]1CC[C@@]2(C)[C@@]1(C){12}[C@H](O)CC3C2=CC[C@@H]4[C@]3(C)CCC([C@@]4({29}CO)C)=O){21}CO  SMILES C[C@]12{12}[C@H](O)CC3C({14}[C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C{3}[C@H](CC[C@]35{19}CO)O  SMILES O{6}[C@@H]1C{8}[C@]2(O)[C@@H]([C@]3(C)C1=C{3}[C@@H](O)CC3)C{12}[C@@H](O)[C@@]4(C){14}[C@]2(O)CC[C@@H]4C5=COC(C=C5)=O  SMILES O{3}[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]({16}[C@@H](O)C{14}[C@@]4([C@@H]3CC{5}[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C=O  SMILES C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C){12}[C@H](O)C[C@H]5[C@H]4CC[C@H]6[C@]5(C){1}[C@H](O)C{3}[C@H](O)C6)O2  SMILES O=C(CC(C)(C)[C@H]1CC{11}[C@H](O)C)C=C1{13}C(O)=O  SMILES C=C2CCC1[C@](C)({19}C(=O)O)CCC[C@@]1(C)[C@@H]2CC/C3=C/COC3=O  SMILES C=C{13}[C@](O)(C)CC[C@H]1C(CC[C@@]2([H])[C@](C)({18}CO)CCC[C@]12C)=C  SMILES O=C(CC(C)(C)[C@H]1CC{11}[C@H](O)C)C=C1{13}CO  SMILES O{6}C1=CC(C=C2/C=C/C=C/{13}CO)=C(CO2){8}C(O)={7}C1O  SMILES C=C1CC[C@]2([H])[C@@](CC{3}[C@H](O)C2(C)C)(C)[C@H]1CC/C(C)=C/{15}CO  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@](C(OC)OC)(C)CC[C@@](CO5)6{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C)C{22}[C@H](O)[C@]2(CO3){16}[C@H](O)C[C@@]4(C)[C@]5(C)CCC6[C@](C)({23}CO){3}[C@@H](O)CC[C@]6(C)C5C=C[C@]43C2C1  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)6CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@](C)({29}C(O)=O)CC[C@@](CO5)6{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[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=C1C(=O)O[C@]23C[C@H]1CCC({14}CO)=C2C(=O)C=C3C  SMILES O=C(O[C@@H]1/C=C(CC/C=C2C[C@@H]([C@@H]31)O{1}C\2O)\{15}CO)C3=C  SMILES CC1=C(C)C(O[C@@H]({20}[C@@]([C@@]2([H])CC{14}[C@]3(O)[C@]2(C)CC[C@H]4[C@@]3([H])CC=C5[C@]4(C)C(C{3}[C@H](O)C5)=O)(O)C)C1)=O  SMILES CC{14}[C@@H](O)CCCCCCCCCCCCCCCCCCC{1}C(=O)O  SMILES O={1}C(O)CCCCCCCCCCCCCCO[Si](C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2  SMILES C=C([C@H](CC1)C2){15}C(O)[C@@]32CC[C@]4([H])[C@H]({18}C(O)=O)CC(C[C@@]4(C)[C@@]31[H])=O  SMILES CCC{15}C(O)C/C=C/C/C=C/CCCCCCC{1}C(=O)O  SMILES C{15}C(O)CCCC/C=C/CCCCCCC{1}C(=O)O  SMILES CCCC(C)CCCCCCCCCCCCC{1}C(=O)O  SMILES C[C@]34CC[C@H]2C(CC[C@H]1C{3}[C@@H](O){2}[C@H](O)C[C@@]12C=O){14}[C@@]3(O){15}[C@H](O)C[C@@H]4/C5=C/C(=O)OC5  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@]5(C)CCC4C(=O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES    SMILES C[C@]({23}CO)([C@](CC[C@@]([C@](C1)2C)3C)4[H]){3}[C@@H](O){2}[C@@H](O)C[C@]4(C)[C@@]3([H])CC=C2[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5C1=O  SMILES C[C@@]12[C@@H](O)CC[C@]3(OC2=O)[C@@H]1[C@H](C(O)=O)[C@]45[C@H]3CC[C@@H]({16}[C@@](C5)(O){17}CO)C4  SMILES C[C@@]12[C@@H](O)C=C[C@]3(OC2=O)[C@@H]1[C@H](C(O)=O)[C@]45[C@H]3CC[C@@H]({16}[C@@](C5)(O){17}CO)C4  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)C{22}[C@@H]6O  SMILES C[C@]12CC[C@H]3[C@H]({14}[C@]1(C{16}[C@@H](O)[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C{3}[C@H]({2}[C@@H](C[C@]35C=O)O)O  SMILES C[C@]5(C)CC[C@]4({28}C(=O)O){16}[C@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES C[C@@H]1C=C(OC)C([C@@]2(C)[C@H]1C[C@@H]3[C@]4(C)[C@@H]2{11}[C@@H](C(OC)C(C)[C@@H]4C{16}[C@H](O)O3)O)=O  SMILES C[C@]5(C)CC[C@]4(C){16}[C@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES O{17}C{16}[C@@]1(O)[C@@H]2C[C@]3(CC[C@]4([C@](C)(CCC[C@@]4([C@]3(CC2)[H])C){19}C(O)=O)[H])C1  SMILES C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C21  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])CCC4=CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES C[C@H]1{17}[C@@]2(O)[C@@H](O[C@]13CC[C@H](CO3)C)C[C@H]4[C@@H]5CC[C@H]6C{3}[C@H](CC[C@@]6([C@H]5CC([C@@]42C)=O)C)O  SMILES O{17}CCCCCCCC/C=C\CCCCCCC{1}C(O)=O  SMILES O{3}[C@H](C(C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@]({29}C(O)=O)(C[C@]3(C2=C4)[H])C)C)C)5C)C)CC[C@]1(C)[C@@]5([H])C4=O    SMILES C{19}C(O)CCCCCCCCCCCCCCCCC{1}C(O)=O  SMILES O{3}[C@H](C[C@H]1CC[C@@H]2[C@@H]3{11}[C@@H](C[C@@]4([C@H](CC{14}[C@]24O)C5=CC(OC5)=O)C)O)CC[C@@]13{19}CO  SMILES O{3}C1CC[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3=CCC4C(CO5)=CC5=O)C1    SMILES O{3}C1={1}CNC2=CC=CC=C21  SMILES O{2}[C@@H]1C[C@@]2([H])C(C)(C)O[C@]1(C)CC2  SMILES CC([C@@H]1C{2}[C@H](O)[C@]2([C@H](O)C1)C)(O2)C  SMILES O{2}[C@H]1C[C@@]2([H])C(C)(C)O[C@]1(C)CC2  SMILES O{2}[C@@H]1C[C@]2([H])C(C)(C)O[C@@]1(C)CC2  SMILES O{2}[C@H]1C[C@]2([H])C(C)(C)O[C@@]1(C)CC2  SMILES CC([C@@H]1[C@H](O)C[C@]2({2}[C@@H](O)C1)C)(O2)C  SMILES CC({4}[C@]1(O)CC[C@]2({2}[C@@H](O)C1)C)(O2)C  SMILES CC([C@@H]1C{2}[C@H](O)[C@]2(CC1)CO)(O2)C  SMILES C[C@H](C1)CC/C(C1=O)=C(C)\{9}CO  SMILES CC1=C(C)C(=O)O[C@@H]({20}[C@](C)(O)C2CC{14}[C@@]3(O)[C@@H]4CC=C5C{3}[C@@H](O)C{1}[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1  SMILES C/C(C{22}[C@@H](O)[C@@H](C)[C@H]1CC[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)=C(C)\{26}C(O)=O  SMILES CC1=C({27}CO)C(=O)O[C@@H]([C@@H](C)C2CC[C@H]3[C@@H]4CC=C5C{3}[C@@H](O)C{1}[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1  SMILES C[C@H]5C[C@@H]({28}C(=O)O)C4CC[C@]1(C)/C(=C\CC3[C@@]1(C)CCC2[C@@](C)(C){3}[C@@H](O){2}[C@H](O){1}[C@@H](O)[C@@]23C)C4{19}[C@]5(C)O  SMILES C[C@]12C(C3C(CC4C{3}[C@H](C{1}[C@H]([C@@]4(C3CC2)C)O)O)=O)C{16}[C@@H](C1[C@@H](CC(CC(C)C)=O)C)O    SMILES O=C(C1=CC={54}C(O){53}C(O)={52}C1O)/C=C/C2=CC={4}C(O)C=C2  SMILES Cc2cn([C@H]1CC[C@@H]({5}CO)O1)c(=O)[nH]c2=O  SMILES CC1=CC(C(/C=C/C2=C{3}C(O)=CC=C2)=O)={52}C(O)C=C1  SMILES O=C(C1=CC={54}C(O)C={52}C1O)C{9}C(O)C2=CC={4}C(O)C=C2  SMILES O=C1CC(OC2=C1C=CC=C2)C3={52}C(O)C=C{55}C(O)=C3  SMILES Cc1c(-c2oc3c{5}c(O)c{7}c(O)c3c(=O){3}c2O)c{55}c(O){54}c(O){53}c1O  SMILES C/C(C)=C\CC1={54}C(O)C=CC(C2=COC3=C{7}C(O)=C{5}C(O)=C3C2=O)={52}C1O  SMILES C/C(C)=C\CC1={5}C(O)C2=C(OC=C(C3={52}C(O)C={54}C(O)C=C3)C2=O)C={7}C1O  SMILES O{52}C1=C(C=CC=C1)C2C{4}C(O)C3=C(C=CC=C3)O2  SMILES O=C1C=C(OC2=C1C=CC=C2)C3={52}C(O)C=CC=C3  SMILES C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C{6}[C@H]([C@@H]6[C@@]5(CC(=O){3}[C@@H](C6)O)C)O)C)C)OC1  SMILES O{15}CCCCCCCCCCCCC{2}C(O){1}C(O)=O  SMILES O{18}C{17}C(O)CCCCCCCCCCCCCC{2}C(O){1}C(O)=O  SMILES O{52}C1=CC=C({54}C(O)=C1)CCC2=CC={4}C(O)C={2}C2O  SMILES O=C(O){2}C(O)O  SMILES C/C=C/CC/C=C/CC/C=C/CCCC/C=C/C(C(C)(C){1}C(O)=O)=O  SMILES C/C(C)=C\{1}CO  SMILES C{2}C(C)({52}O)O  SMILES O{7}C1=CC2=C(C=C1)C=C(C3=CC4=C(OCO4)C=C3OC)C(OC)O2  SMILES O{2}C1={3}C(O){4}C(O)=C(C2={5}C(O){6}C(O)=CC=C2CC3)C3=C1  SMILES O={7}C(O)C1={6}C(O)C=C{3}C(O)={2}C1O  SMILES N#CC1({1}CO)OC1{4}CO  SMILES C{2}C(O){3}C(O)C  SMILES O{9}CCCc3c{3}c(O)c2OC(c1cc{53}c(O){54}c(O)c1)C({12}CO)c2c3  SMILES C{12}C(C)(O)C2Cc1c(ccc(CC{11}C(=O)O){4}c1O)O2  SMILES C=C{6}[C@](C)(O)CCCC(C){1}C(=O)O  SMILES C=C{6}C(C)(O)CCCC(C){1}C(=O)O  SMILES O=C(O)C(O){3}[CH](O)OCC(O)=O  SMILES O=C(O)C(O){3}[CH](O)OCC(O)=O  SMILES CCCCCC/C=C/C(O)C(O){1}C(=O)O  SMILES O{1}C1=CC(CC=C)=CC2=C1OCO2  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 CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C){1}C(=O)O  SMILES O=N(=O)c1cc(N(=O)=O){1}c(O)c(N(=O)=O)c1      SMILES Cc1c(C)c({7}C(=O)O)c(O)cc1O  SMILES O={7}C(O)C1={2}C(O)C={4}C(O)C=C1CCCCC  SMILES O={7}C(O)C1={2}C(O)C={4}C(O)C=C1CCC  SMILES O={9}C(O)/C=C\C1=CC={4}C(O)C={2}C1O  SMILES O{2}C1=CC(O)=CC=C1C(C)=O  SMILES OCc1cc{4}c(O)cc1O  SMILES CCCCCCCCCCCCCCCCC{4}C[C@@H](C)/C={2}C(C)/{1}C(=O)O  SMILES CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\{1}C(=O)O  SMILES CCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\{1}C(=O)O  SMILES CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(C)\{1}C(=O)O      SMILES CC1(C)OC2(C){6}[C@@H](O)CC1C{2}[C@H]2O  SMILES CC1=C{53}C(O)=CC(OC2=C{6}C(O)=C({2}C(O)=C2){7}C(O)=O)=C1    SMILES C=C1C2C(CC{5}[C@@H]1O){9}[C@@H](O){10}[C@H](O)C1=C(C)C(=O)C[C@@]1({15}C(C)(C)O){2}[C@H]2O  SMILES O{1}CC(CO)O{4}C(O)CO  SMILES N#CCC1={2}C(O)C={4}C(O)C=C1  SMILES C=CC(=O)OCCN{1}C(=O)O  SMILES O=C(O)Cc1cccc{2}c1O  SMILES CC(C(CC{9}C(O)C)C(C)=C1)({12}C(O)=O)CC1=O  SMILES C1={3}C(O)C=CC=C1C{8}CO  SMILES O{1}CC(C1OCC(CO)O1)CO  SMILES O{4}C1=CC=C(C{8}C(O)=O)C=C1  SMILES O{4}C1=CC=C(CC#N)C=C1  SMILES O{1}/C=C/C1=CC={54}C(O)C=C1  SMILES O{1}/C=C\C1=CC={54}C(O)C=C1  SMILES OCCNc1ncnc2{1}[nH]cnc12  SMILES O{1}CCC2C1CC3CC(C1)CC2C3  SMILES CCCCCCCCCCCC/C=C(C)/CCCCCCCCCCC/C=C/{3}C(O){2}C(N){1}CO  SMILES OC({4}C({5}CO)O)C(C)(N)C(O)=O  SMILES BrC1=CC(C(F)(F)F)=C{2}C(O)={1}C1N  SMILES N/{1}C1=C(O)/CCC1=O  SMILES CCC/C=C(C)/CCC{2}[C@@H](N){1}CO  SMILES {51}O{1}C(O){2}C(N)CO  SMILES C{2}C(N){1}CO  SMILES BrC1=CC(C(F)(F)F)=CC={1}C1N  SMILES C/C=C/{1}C(=O)O  SMILES Nc1nc(Cl)nc2{9}[nH]cnc12  SMILES N#CC{1}CO  SMILES O{5}CCC(C(CO)O)O  SMILES C[C@H]({19}[C@H](O)CC{22}C(C)(O)C)[C@H]1CC{14}[C@]2(O)[C@]1(C)CCC3C2=CC([C@H]4[C@]3(C)CC{3}[C@H](O)C4)=O  SMILES CCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCC){1}C(=O)O  SMILES C1=CC=C2C(=C1)NC(=O){2}C(O2)O  SMILES O=C({1}CO)c1ccccc1  SMILES O{4}C1=CC=C({7}C(C#N)O)C=C1  SMILES O{1}CCC2(O)C1CC3CC(C1)CC2C3  SMILES C{2}C(O)(C#N)CC  SMILES CCC(C)CCCCCCCCCCCCCCCCCC{2}C(O){1}C(=O)O  SMILES O/{2}C(C#N)=C(C)\C  SMILES CCCCCCCC/C=C\CCCCCCCCCCCCCCC(O){1}C(=O)O  SMILES C{2}C(O)(C#N)C  SMILES C={2}C(O)C=O  SMILES C[C@@]1(C=O){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)5CC[C@](C)4[C@@](C)3CCC12  SMILES CCCCCCCCCCCCC/C=C/{2}C(O){1}C(=O)O  SMILES O=C1C{2}[C@](C2=CC={54}C(O)C=C2)(O)OC3=C{7}C(O)=C{5}C(O)=C13  SMILES CCCCCCCC/C=C\CCCCCCCCCCCCC(O){1}C(=O)O  SMILES CCCCCCCCCCCCCC/C=C/{2}C(O){1}C(=O)O  SMILES CCCCCCCC/C=C\CCCCCC{2}C(O){1}C(O)=O  SMILES CC(OC)C(O)C(C){1}C(O)=O  SMILES Cc2n{9}c1[nH]cnc1c(=O)[nH]2  SMILES CCCCCCCCCCCCCCCCC/C={2}C(C)/{1}C(=O)O  SMILES C{2}C({1}CO)({3}C({4}CO)O)O  SMILES CC/C=C(C)/{1}CO  SMILES C=C{2}C(C)(C)O  SMILES {3}N={1}C(C)O  SMILES O{6}C1={5}C{4}C(O)=CC(CCCCCCCCC)=C1{7}C(O)=O  SMILES CCCCC/C=C/{1}C(=O)O    SMILES CC1=CC2=C(OC(C3=CC=CC=C3)C{4}C2O)C=C1  SMILES N{1}CCc1ccccc1  SMILES O={1}C(O)C(OS(=O)(O)=O){3}C(O)=O  SMILES C[Si](C)(C)C{1}CO  SMILES OP(OCCN[C@@H]({1}C(O)=O)C)=O  SMILES O{3}[C@H](C(C)(C1CC[C@@]([C@](CC[C@@](CC2)3{28}C(O)=O)4{27}C(O)=O)5C)C)CC[C@]1(C)[C@@]5([H])CC=C4[C@]3([H])[C@@H](C)C2=C  SMILES C=C(C)[C@@H]3CC[C@]2(C)C(C{12}[C@@H](O)C1C{20}([C@@](C)(O)C/C=C/C{25}(C)(C)O)CC[C@]12C)[C@@]3(C)CC{3}C(=O)O  SMILES C[C@H](CC([C@H](O1)C1(C)C)=O)[C@H]2C({15}C(O)[C@@]3([C@@]2(C{11}[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC{3}[C@@H](C6(C)C)O)O)C)C)=O  SMILES C[C@H](CC({24}[C@H](O){25}C(C)(C)O)=O)[C@H]1C(C[C@@]2([C@@]1(C{11}[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC{3}[C@@H](C5(C)C)O)O)C)C)=O  SMILES CC(C)([C@]12[H]){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])CC1=O  SMILES O{14}[C@@]12[C@H](CC{5}[C@@]3(O)[C@]4(C=O)CC{3}[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@@]6(COC(C6)=O)[C@H]5CC2  SMILES O{3}[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C{12}[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4({20}[C@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C  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]5{25}C(C)(O)C)CC[C@](C)4[C@@](C)3C{6}[C@H](O)C12  SMILES O{14}[C@@]12[C@H](CC[C@@]3([H])[C@]4(C=O)CC{3}[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@]6(COC(C6)=O)[C@H]5CC2  SMILES O{14}[C@@]12[C@H](CC{5}[C@@]3(O)[C@]4(C=O)CC{3}[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@]6(COC(C6)=O)[C@H]5CC2  SMILES C{21}C(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC{1}C(O)=O  SMILES O={1}C(O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC{21}C(O)C  SMILES C[C@@H]1CC[C@]2(NC1)[C@@H]({21}CO)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC{3}[C@H](O)C6)O2  SMILES CC(C)=C[C@H]1O{21}[C@@H](O)[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@](C)({30}CO){3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C){22}[C@@H]1O  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}CO)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C){21}[C@@H](O)C6  SMILES O=C1CC[C@@]2(C)C(C=CC3=C(CC[C@@H]4[C@@H]({22}C({23}C(O)[C@H](C)C(C)C)O)C)[C@]4(C)CC[C@@]32[H])=C1  SMILES C[C@@H]1CN[C@]2(CC1)[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{3}[C@H](O)C6)O2  SMILES C[C@H]5C4C(CC3C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)C[C@]56CCC(C)({27}CO)C6  SMILES CCC(=O)[C@H]5O[C@@]4(CC[C@@]3(C)C2CCC1[C@@](C)({29}CO){3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)[C@H](C){22}[C@H]5O  SMILES CC(C)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])C=CC3=C2C[C@]({30}C(O)=O)(C)CC1=O  SMILES C[C@@H]([C@@H](CC1)[C@](CC2)(C)C1C(CC3)C2[C@]4(C)C3C{3}[C@@H](O)CC4)/C=C/[C@H](C)C(C)C  SMILES [H][C@]1(O[C@@]2(NC[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])C{12}[C@@H](O)[C@]4(C)[C@]13[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])C{12}[C@@H](O)[C@]4(C)[C@]13[H]  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}CO)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)C{22}[C@@H]6O  SMILES C=C1C(O[C@H]2[C@H]1CCC(C)=C3C({3}C(O)=C([C@@]32C)C)=O)=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 NCCOCCOCCOCCOCCOCCOC{1}C(=O)O  SMILES C{23}C(N){22}C(O)CCCCCCCCCCCCCCCCCC{3}C(O){2}C(C)O  SMILES C[C@H]6C{23}[C@H](O)C5[C@@H](C)C4C(CC3C2CCC1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)N5C6  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{22}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({24}CO)C  SMILES C[C@@]1(C=O){3}[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C{20}[C@](C)(O)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O{3}[C@@H]1CC[C@]2(C([C@]1(C)C=O)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4C[C@@]({30}CO)(CC5)C){28}C(O)=O)C)C)C  SMILES C[C@@]1(C=O){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 C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@@]5({24}CO)C=O  SMILES C[C@@]1({24}CO){3}[C@@H](O)CC[C@]2(C)C3=C([C@@]4({15}[C@H](O)C[C@]([C@]4(CC3)C)(O5)[C@H](C)C[C@H]5{28}C(O)CC)C)CC[C@@]12[H]  SMILES [H][C@]12[C@@]({28}CO)({27}CO){3}[C@@H](O)CC[C@]1(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C[C@H]5C(CC)=O)C)CC2  SMILES C[C@H](CCC(C1(C)C)(O1)C)[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)CC{3}[C@H](O)C5  SMILES O{28}C([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H]4[C@H]5[C@](CC[C@@H](C({24}CO)=C)[C@]5(C){1}[C@H](O)CC(O4)=O)(C)[C@]3(C)CC2)=O  SMILES C[C@@]12CC[C@@]3({28}C(O)=O)CCC(C[C@H]3C1=CC[C@H]4[C@@]2(C)C{23}[C@@H](O)[C@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)C5({6}CO){24}CO)(C)C  SMILES C[C@H](CC/C(C)=C(C)\C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC{3}[C@H](O)C4  SMILES CC(C)C(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@@]5({24}CO){23}C(O)=O  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{22}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5(C=O)C  SMILES C=C(C)C(CC{20}[C@](C)(O)C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]2(C)CC{3}[C@H](O)[C@](C)(C)C2CC[C@]34C)OO  SMILES CC(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CC[C@@]4([H])C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES C[C@H](C=C[C@H](CC)C(C)=C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES C[C@]1(C){3}[C@@H](O)CC[C@@]2(C=O)C1CC[C@]5(C)C2CCC4/C3=C/[C@@](C){30}(C(=O)O)CC[C@]3(C)CC[C@]45C  SMILES C[C@@H]1C[C@@H]2[C@@H](C(C)=C)O[C@@]3(O2)[C@H]1[C@@]4(C)CC[C@@]56C[C@@]57CC{3}[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C){15}[C@H]3O  SMILES O={1}C(O)CCCCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1  SMILES C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4C{6}[C@@H](O)[C@@H]6[C@]5(C)CC{3}[C@H](O)C6)O2  SMILES [H][C@]12[C@@]({30}CO)({31}CO){3}[C@@H](O)CC[C@]1(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)CC2  SMILES C[C@@H]({26}CO)CC{22}[C@]5(O)OC4CC3C2CCC1C{3}[C@@H](O){2}[C@H](O)C[C@]1(C)C2CC(=O)[C@]3(C)C4[C@H]5C  SMILES C[C@@H]({26}CO)CC{22}[C@]5(O)OC4CC3C2CCC1C{3}[C@@H](O){2}[C@H](O)C[C@]1(C)/C2=C\C(=O)[C@]3(C)C4[C@H]5C  SMILES C[C@H]1[C@H]2[C@@H](OC1CC[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[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)C{1}[C@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES CC1CCC6(CC1)CC5CC4C3CCC2C{3}[C@@H](O){2}[C@H](O)C[C@]2(C)C3C{12}[C@@H](O)[C@]4(C)C5[C@H]6C  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])C{12}[C@H](O)[C@]4(C)[C@]13[H]  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])C{12}[C@@H](O)[C@]4(C)[C@]13[H]  SMILES C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC{5}[C@]6(O)[C@]5(C)C{2}[C@@H](O){3}[C@H](O)C6)O2  SMILES [H][C@]1(OC(CC[C@@H](C){26}CO)=C2C)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 [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[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@@H]({26}CO)CC{22}C5(O)O[C@H]4CC3C2CC/C1=C/C(=O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C  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]3CCC5[C@]4(C)CC{3}[C@H](O)C=5  SMILES C[C@H]1[C@@H]2[C@H](C{14}C3(O)[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[C@@H]1{22}[C@@](CC[C@H]({26}CO)C)(O[C@H]2C[C@H]3[C@@H]4CC=C5C{3}[C@H](CC[C@@]5([C@H]4CC[C@@]3({17}[C@]21O)C)C)O)O  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)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(OC(CC[C@@H](C){26}CO)[C@H]2C)C[C@@]3([H])[C@]4([H])CCC5([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 [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)CC[C@]6(C)[C@@]5([H])C{12}[C@H](O)[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]1CCC6(OC1)OC5CC4C3CCC2C{3}[C@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  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]3CCC5[C@]4(C)CC{3}[C@H](O)C=5  SMILES C[C@H]1[C@@H]2[C@H](C{14}[C@]3(O)[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 [H][C@]1(O{22}[C@@](CC[C@H]({26}CO){27}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[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]({27}CO)CC6)O2  SMILES [H][C@]1(O[C@@]2(O{26}[CH](O)[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 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CCC6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4C{6}[C@@H](O){5}[C@@]6(O)[C@]5(C)CC{3}[C@H](O)C6)O2  SMILES C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](OC(C)=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 CC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C{1}CO  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=O)4[C@@](C)3CCC2C1(C)C  SMILES C[C@]1({24}CO)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(CC6=O)CC[C@H]([C@]6({28}C(O)=O)C){17}[C@]5(O)CC[C@](C)4[C@@](C)3CCC12)=O  SMILES CC[C@@H]([C@@H](CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCc1cc{1}c(O)cc1)O)O)C)OC  SMILES CCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/{1}C(=O)O  SMILES O{1}C(/C(C)=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCCCC)=O  SMILES O={1}C(O){2}[C@H](O){3}C(O)CCCCCCCCCCCCC/C=C\CCCCCC  SMILES O{2}[C@H]1N{5}[C@@H](O)[C@@H](O){3}[C@H]1O  SMILES O{54}C1=CC=C(C=C1)[C@@H]2{3}[C@@H](O)CC3=C(O2){8}C(O)={7}C(O)C={5}C3O  SMILES O=C1[C@@H](/C(C)={9}C/O)CC[C@H](C)C1  SMILES O=C1C[C@H](C2=CC={54}C(O)C=C2)OC3=C1{5}C(O)=C{7}C(O)={8}C3O  SMILES CCCCCCCCCCCCCCCCC/C=C/{2}[C@@H](O){1}C(O)=O  SMILES CCCCCCCCCCCCC/C=C/{2}[C@@H](O){1}C(O)=O  SMILES CCCCCCCCCCCCCCCC/C=C/{2}[C@@H](O){1}C(O)=O  SMILES CCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O  SMILES CCCCCCCCCCCCCC/C=C/{2}[C@@H](O){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){2}[C@@H](C)C{4}[C@@H](C)C{6}[C@@H](C)C{8}[C@@H](C)CCCCCCCCCCCCCCCC  SMILES O={1}C(O){2}[C@@H](C)C{4}[C@@H](C)C{6}[C@@H](C)CCCCCCCCCCCCCCCCCC  SMILES O={1}C(O){2}[C@@H](C)C{4}[C@@H](C)CCCCCCCCCCCCCCCCCC  SMILES N{2}[C@H]([C@@H](CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC)O){1}CO  SMILES {2}N[C@H]({3}[C@@H]({4}[C@@H](CCCCCCCC1=CC=CC=C1)O)O){1}CO  SMILES {2}N[C@H]({3}[C@@H]({4}[C@@H](CCCCCCCCCC1=CC=CC=C1)O)O){1}CO  SMILES {2}N[C@H]({3}[C@@H]({4}[C@@H](CCC1=CC=CC=C1)O)O){1}CO  SMILES {2}N[C@H]({3}[C@@H]({4}[C@@H](CCCCC1=CC=CC=C1)O)O){1}CO  SMILES CC(C{2}[C@H](O)C(O)=O)=O  SMILES C[C@@H](C1=CC=CC=C1){1}C(O)=O  SMILES CC1(C)CC[C@]2({28}C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C{2}[C@@H](O){3}[C@@H](O)[C@@](C)({23}CO)[C@@H]5CC[C@]43C)[C@@H]2{19}[C@@H]1O      SMILES CC1=C(C)[C@H]2C3=CC[C@H]4[C@](C[C@@H][C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({24}CO)C)(C)[C@]3(C)CC[C@@]2({28}C(O)=O)CC1  SMILES CC(C)CC{22}[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC(C4C{3}[C@@H](O){2}[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES C[C@@H]1C{2}[C@H](O)C2C1C{7}[C@@]3(O)CC[C@@]2(C)OC3(C){12}CO  SMILES C[C@@H]1C{2}[C@H](O)C2C1C{7}[C@@]3(O){8}[C@H](O)C[C@@]2(C)OC3(C)C  SMILES C[C@@H]1C{2}[C@H](O)C2C1C{7}[C@@]3(O)CC[C@@]2(C)OC3(C)C  SMILES C=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1{2}[C@@H](O)C{4}[C@@]2(C)O  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}CO)[C@H]4CC(C)(C){21}[C@@H](O)C5  SMILES O=c1c(-c2cc{54}c(O){53}c(O)c2)coc2c{7}c(O){6}c(O){5}c(O)c12  SMILES O{54}C1=CC=C(C2=COC3=C{7}C(O)={6}C(O)C=C3C2=O)C={53}C1O  SMILES O=C1CC(OC2=C1C=C({9}CO)C=C2)C3=CC={54}C({53}C(O)=C3)O  SMILES CC1=CC2=C(C=C1)OC(CC2=O)C3=CC={54}C({53}C(O)=C3)O  SMILES O=C1CC(OC2=C1C=CC=C2)C3=CC={54}C({53}C(O)=C3)O  SMILES O=C1C=C(OC2=C1C=CC=C2)C3=CC={54}C({53}C(O)=C3)O  SMILES CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O  SMILES O=C1CC(OC2=C1C=C({9}CO)C=C2)C3=CC=C{53}C(O)=C3  SMILES O{53}C1=CC(C2C{4}C(C3=C(O2)C=CC=C3)O)=CC=C1  SMILES O=C(C1={6}C(C={4}C({3}C={2}C1O)O)O)CCC2=C{53}C(O)={54}C(O)C=C2  SMILES O=C1CC(C2=CC={54}C(O)C(OC)=C2)OC3=C1{5}C(O)=C{7}C(O)=C3  SMILES O=C1OC2=CC3=C({53}[C@@H](O)[C@@H]({54}C(O)(C)C)O3)C=C2C=C1  SMILES O={59}C(O)[C@@H]1[C@@H]({9}C(=O)O)[C@@H](c2cc{54}c(O){53}c(O)c2)[C@@H]1c1cc{4}c(O){3}c(O)c1  SMILES O{59}CCCC1=C{53}C(O)=C2C(C({9}CO)[C@@H](C3=C{3}C(OC)={4}C(O)C=C3)O2)=C1  SMILES O=C1{3}C(O)=C(OC2=C1C=CC=C2)C3=CC={54}C(C=C3)O  SMILES C=C[C@@H]1[C@@H](C({23}C(O)=O)=CO{19}[C@H]1O)CC2=N[C@H]({24}C(O)=O)Cc(c2[nH]3)c4c3cccc4  SMILES Cc2cc1c{5}c(O)cc(O)c1c(=O)o2  SMILES FC1=C(F)C=C({1}CO)C=C1      SMILES C/C(C)=C\CC1=CC({7}C(O)=O)=C{3}C(O)={4}C1O  SMILES O=C1{3}C(O)={4}C(O)C=C(/C=C/C2=CC={54}C(O){53}C(O)=C2)O1  SMILES O=C1{3}C(O)={4}C(O)C=C(/C=C/C2=CC={54}C(O)C=C2)O1  SMILES O=C(C)C1=CC={4}C(O)C(O)=C1  SMILES C=CCc1cc{4}c(O)c(O)c1  SMILES O=Cc1cc{4}c(O){3}c(O)c1  SMILES O{4}C1={3}C(O)C=C(C(O)=O)C=C1    SMILES O=C1{3}C(O)={4}C(O)C=C(/C=C/C2=CC=C{53}C(O)=C2)O1  SMILES C[C@@]1([C@@H](CC[C@@]2([C@@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(C)(CC4)C){28}C(O)=O)C)C)C({23}C(O)=O)=C)CC{3}CO  SMILES C/C1=C/C(=O)CC(C)(C)C1C{8}CO  SMILES CC1=CC(C)(C)C{4}C(O)C1  SMILES O=c2oc1c{7}c(O)cc(O)c1cc2O  SMILES O{1}C1=CC(Cl)=CC(Cl)=C1O  SMILES OCc1{7}cc(O)cc(O){2}c1  SMILES O=C1C2=C{6}C(O)=CC=C2OC(C3={52}C(C=CC=C3)O)={3}C1O  SMILES O{2}C1=C(C2=CC=CC=C2){4}C(O)=CC(C3=CC=CC=C3)={1}C1O  SMILES C{31}C(C)CCC{27}C(C)CCC{23}C(C)CCC{19}C(C)CCC{15}C(C)CCC{11}C(C)CCC{7}C(C)CCC{3}C(C)C{1}CO  SMILES C/C(C)=C\CC{20}[C@](C)(O)C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]/2(C)CC{3}[C@H](O)[C@](C)(C)C2=C\{7}[C@H](O)[C@]34C  SMILES C{7}C(O)(C)C(O)CCC({2}C(O)CO)=C  SMILES C=CC(C)(O)CCCC(C){8}CO  SMILES C=C{3}C(C)(O)CC{6}C({7}C(C)(O)C)O  SMILES O{8}C1=C2C(C=C(C{10}C(O)C(Cl)Cl)OC2=O)=CC(OC)=C1  SMILES O{1}CCCC1=CC(Cl)=C(Cl)C=C1  SMILES O={9}C(O)CCc1ccc{3}c(O)c1  SMILES O{1}CCCC1=CC=C(Cl)C=C1  SMILES O{1}CCCC1=CC=C(F)C=C1  SMILES COC1={54}C(C=CC(=C1)C{2}C(C{1}O)O)O  SMILES C1=CC(=CC=C1CC{9}CO)O  SMILES O{1}CCCC1=CC=C(OC)C=C1  SMILES O{1}CCCC1=CC=C(C)C=C1  SMILES O{1}CCCC1=CC=C(C(F)(F)F)C=C1  SMILES O{4}C1=CC=CC({12}CO)=C1CCCCC  SMILES O={1}C(O)C{3}CSC  SMILES CC(c(cc(cc{7}c(O)c1)c1o2)c2=O)=O  SMILES CC(N)C{1}C(O)=O  SMILES NCCCCC{1}CO  SMILES C(CN){1}CO    SMILES O{3}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(C)(O)C)CC[C@]34C)C1(C)C  SMILES CC1(C){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 {3}C(O)C{1}C(O)=O  SMILES O=C1C(C=CC=C2)=C2OC3=C1C(OC)=C{3}C(O)=C3OC  SMILES C[C@]7(C)CCC56CC[C@@]4(C)[C@]2(C)CCC1[C@@](C)(C){3}[C@@H](O)CC[C@]1(C)C2[C@@H]3O[C@@H]3[C@]4(OC5=O)C6C7  SMILES O=C(C1=C2C={3}C(O)C({15}CO)=C1)C3=CC=CC=C3C2=O  SMILES O=C1{3}C(O)=C(C)OCC1  SMILES CC(O)C(C){1}C(O)=O  SMILES CC(C)(O)C{1}C(=O)O  SMILES C/C1=C\C{3}[C@H](O)/C(C)=C/[C@H]([C@H]([C@@]2(C)[H])CC1)OC2=O  SMILES CC1=C(/C=C/{9}C(O)C)C(C)(C)C{3}C(O)C1  SMILES C1=CC=C2C(=C1)C={3}C(C(=O)O2)O  SMILES CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C{1}CO  SMILES C{3}C(C)(O)C(N)C(=O)O  SMILES O{1}C1=CC={4}C(O)C(OC)=C1  SMILES CC(C1=CC={4}C(O)C(C)={2}C1O)=O  SMILES C=C(C){2}[C@H](O){1}CO  SMILES C/C(C)=C/{1}CO  SMILES C=C(C)C{1}CO    SMILES O=S(O/N=C({51}S)/CC1=CNC2=CC=CC=C21)(O)=O  SMILES {51}S/C(C(N1)=C(C)C2=C1C=CC=C2)=N\OS(=O)([O-])=O  SMILES O{1}C1=CC(C)=CC2=C1{8}C(O)=C{6}C(O)=C2  SMILES O=[N+]([O-])CC{1}CO  SMILES C[C@H](O)CCCCCCCCCCCC(=O)C{1}CO  SMILES CC1(C)CC[C@]2({28}C(=O)O)CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)[C@]2(C)C1  SMILES CC1(C)C(C{1}[C@@H](O)[C@]2(C)[C@@]3([H]){11}[C@H](O)C[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O  SMILES CC1=CC(CC(C)(C)C1/C=C/{9}C(O)C)=O  SMILES CC5(C)CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)({23}CO)[C@@H]1CC[C@]23C)C4C5  SMILES CCCCCc1c{5}c(O)c{1}c(O){2}c1O  SMILES O=C(CCc1ccccc1)c1{6}c(O)c{4}c(O){3}c(O){2}c1O  SMILES C1=CC=C(C=C1)CC{9}CO  SMILES O={1}C(CCC1=CC=CC=C1)O  SMILES C/C=C({9}CO)/C(C{8}CO)C{1}C(O)=O  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]4{19}[C@@]5(O)C)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@H]5{30}CO  SMILES C[C@@]1({23}CO){3}[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C{20}[C@](C)(O)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C{20}[C@](C)(O)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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)OC(C)(C)[C@@H]2{6}[C@@H](O)C[C@]34C  SMILES OCC(CC{5}(C(CO)O)O)O  SMILES OC(C{4}C({5}C(CO)O)O)C(O)=O  SMILES CC1(C)[C@@H](/C=C/C(C)=O)C(C)=C{3}[C@H](O)C1  SMILES O=C1C2=CO{6}[C@@H](O)[C@H](C=C)[C@]2([H])C{3}[C@H](O)O1  SMILES CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC){1}C(=O)O  SMILES O={1}C(O)C{3}[C@@H](O)CCCCCCCC  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=C(OC)C(OC)=C3)([H])O2)=CC=C1  SMILES CCCCC{11}[C@H](O)CCCCCCC{3}[C@H](O)C{1}C(O)=O  SMILES O=C1C2=CO{6}[C@@H](O)[C@H](C=C)[C@]2([H])C{3}[C@@H](O)O1  SMILES O{8}C1=C(C2=O)C(C[C@](C3=CC=C(OC)C(OC)=C3)([H])O2)=CC=C1  SMILES C=C(C)[C@@H]4CC[C@]5({28}C(=O)O)CC[C@]3(C)C(C{11}[C@@H](O)C2[C@@]1(C)CC{3}[C@@H](O)[C@](C)(C)C1CC[C@]23C)C45  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=O)[C@@H]5CC[C@]43C)[C@@H]12  SMILES C[C@]1({29}CO)CC[C@]2({28}C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC{3}[C@H](O)[C@@](C)({23}CO)C5CC[C@]43C)C2C1  SMILES O{3}[C@@H]1CC[C@@]2(C3=C(CC[C@H]2C1(C)C)[C@]4(C)CC[C@@H]([C@@]4(C)CC3)[C@@H](C/C=C(C(C)=C)\C){21}C(O)=O)C  SMILES CC1=C({27}CO)C(=O)O[C@@H]({20}[C@](C)(O)C2CC{14}[C@@]3(O)[C@@H]4CC=C5C{3}[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1  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 C{20}[C@]1(O)C[C@H](/C=C(C)\C)O[C@H]2[C@H]1[C@](CC([C@]3(C)[C@H]4CC=C5C3CC{3}C(O)C5(C)C)=O)(C)[C@@]4(C)C2  SMILES C[C@]1({24}CO){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 CC(C)CCC(=O)[C@@H](C){17}[C@@]1(O){16}[C@@H](O)C[C@H]2[C@@H]3CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C  SMILES CC5(C)/C=C\4C3CCC2[C@@]1(C)CC{3}[C@H](O)[C@@](C){18}(CO)C1CC[C@@]2(C)[C@]3(C)C{16}[C@H](O)[C@@]4{23}(CO)C{28}[C@@H]5O  SMILES C[C@]1({24}C(O)=O){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 CC1=C({27}CO)C(=O)O[C@@H]({20}[C@](C)(O)C2CC[C@H]3[C@@H]4CC=C5C{3}[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1  SMILES C{20}[C@]1(O)CC[C@]2({28}C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC{3}[C@H](O)[C@@](C)({23}CO)C5CC[C@]43C)C2C1  SMILES 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 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 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(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 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{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 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{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 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 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 [H][C@]1(O{22}C(CCC(C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C{6}[C@@H](O)[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 [H][C@]1(O{22}[C@@](CCC(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 O{3}[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C1  SMILES C{3}[C@H](O)[C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])C{6}[C@@H](O){5}[C@]4(O)C{20}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES O{3}[C@H]1{2}[C@H](O){1}[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5)C1  SMILES C=C1CCC6(OC1)OC5CC4C3CCC2C{3}[C@@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  SMILES O{3}[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]({16}[C@@H](O)C{14}[C@@]4([C@@H]3CC{5}[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C  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[C@@]12NC[C@H](C)C{23}[C@@H]2O  SMILES C[C@@H]1C{6}[C@@H](O){5}[C@@]2(O)[C@@H]1{1}[C@H](O)OC=C2C=O  SMILES C[C@]34CC[C@H]2/C(=C\C[C@H]1C{3}[C@@H](O){2}[C@H](O)C[C@@]12C=O){14}[C@@]3(O){15}[C@H](O)C[C@@H]4/C5=C/C(=O)OC5  SMILES C[C@@]12[C@@H](C({21}CO)=O)CC{14}[C@]1(O)[C@]3([H])CC[C@]4([H])C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC2  SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC={54}C({53}C(O)=C3)O  SMILES O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC=C{53}C(O)=C3  SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC=C{53}C(O)=C3  SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC={54}C(C=C3)O  SMILES C/C(=C\{1}CO)CCC(O)C(C)(C)O  SMILES CC(N=C1C2=O)=C(C){8}NC1=NC(N2)=O  SMILES O{5}[C@H]1C2=C({8}[C@H](CC1)O)C(C3=C(O2)C=C(OC)C={1}C3O)=O  SMILES O=c1oc(CO)cc2c{5}c(O)cc(O)c12  SMILES O={11}C(O)c2cc1OCOc1c4c2ccc3{8}c(O)c{6}c(O)cc34  SMILES COc3cc(c2oc1{8}c(O){7}c(O){6}c(O){5}c(O)c1c(=O){3}c2O)cc{54}c3O  SMILES O={1}C(O)CCCCCC1=CC=C(F)C=C1  SMILES O={1}C(O)CCCCCC1=CC=C(OC)C=C1  SMILES O={1}C(O)CCCCCC1=CC=C(C)C=C1  SMILES O={1}C(O)CCCCCC1=CC=C(C(F)(F)F)C=C1  SMILES O=C1C=C(OC)C=C({7}[C@H](O)CCCC)O1  SMILES O=C1C=C(OC)C=C({7}[C@@H](O)CCCC)O1  SMILES O{7}Cc1ccc(O)cn1  SMILES O=c2nc1{8}[nH]cc(CO)nc1c(=O)[nH]2  SMILES O={1}C(O)CCCCC{6}N  SMILES O{1}CCCCCCN  SMILES NCCCCC{1}CO  SMILES Nc1ncn{9}c2[nH]cnc12  SMILES O={8}C(O)C1=CNC2=C1C=CC(Cl)=C2  SMILES O=C1C2=C(C([C@H](C=CO3)[C@H]3O4)=C4C={11}C2O)OC5=C1{15}C(O)=CC=C5  SMILES C{5}C(O)C1OC(=O)/C(O)=C1/O  SMILES C{5}C(O)C1OC(=O)/C(O[Na])=C1/O  SMILES O{10}C[C@@]12[C@H]3{2}[C@H](O)OC=C[C@H]3C[C@@H]1O2    SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({23}CO)C  SMILES CC1=C(C)[C@H]2C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({24}CO)C)(C)[C@]3(C)CC[C@@]2({28}C(O)=O)CC1    SMILES C{8}[C@]1(O)C{6}[C@H](O){5}[C@@]2(O)[C@@H]1{1}[C@H](O)OC=C2  SMILES O{1}[C@@H]1[C@@]2([H]){5}[C@@]({6}[C@@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1  SMILES O=C(O)C{2}(N)CCCCO  SMILES C=C(C){6}C(O)CC/C(C)=C/{1}CO  SMILES O{1}C1=C(C(C)=O)C(C)=CC2=C1{8}C(O)=C{6}C(O)=C2    SMILES SCCCCC{1}C(O)=O  SMILES O{1}C1=C(OC)C(CC=C)=CC2=C1OCO2  SMILES Nc2nc1ncc({6}CO)nc1c(=O)[nH]2  SMILES CC(N=C1C2=O)=C(O){8}NC1=NC(N2)=O  SMILES C/C2=C/{7}[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3  SMILES CCCCCCCCCC1CC/C=C\{11}C1O  SMILES C/C(C)=C\CC1={5}C(O)C2=C(OC(C3=CC={54}C(O)C=C3)=CC2=O)C={7}C1O  SMILES O=c1cc(-c2cc{54}c(O)cc2)oc2c{7}c(O)c(/C={2}C/O){5}c(O)c12  SMILES C=C{3}[C@@](C)(O)CC/C=C({19}CO)/CC/C=C(C)/C{13}[CH](O)/C=C(C)/{16}C(O)=O  SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/{12}C(O)C/C=C(C)\{20}CO  SMILES CC1=CC(CC(C)(C){6}[C@]1(O)/C=C/{9}[C@H](O)C)=O  SMILES C=C{6}[C@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCCC{1}C(=O)O  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H]){6}[C@H](O){7}[C@@H](O)[C@@H]2C)O  SMILES C/C(CC{106}[C@@H]({107}C(C)(O)C)O)=C\CC1={5}C(O)C2=C(OC(C3=CC={54}C(C(OC)=C3)O)=CC2=O)C={7}C1O  SMILES O=C1C(C2=CC(OC)={54}C(O)C=C2)=COC3=C1C=C{7}C(O)=C3  SMILES CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C{7}[C@H](O)[C@@H]2C)([H])C({11}CO)=CO1)=O  SMILES O=C1OC2=C(C=C{7}C(O)={8}C2O)C=C1  SMILES O=C1CC(OC2=C1C=C{7}C(O)={8}C2O)C3=CC=CC=C3  SMILES C[C@]12O[C@H]1C[C@@H]1C({11}C(=O)O)=CO{1}[C@@H](O)[C@@H]12  SMILES O={11}C(O)C1=CO{1}[C@@H](O)[C@H]2[C@@H]1CC[C@H]2O  SMILES C/C(=C\{1}CO)C/C=C/{7}C(C)(C)O  SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES C{8}C1(O)CC(O)C2(O)/C=C\O{1}C(O)C12  SMILES CC(C)C/C=C/C=C\{1}C(=O)O    SMILES O{4}C1=C(OC)C=C(C=C1)[C@]([C@@]([H])2{9}CO)([H])OC3=C2C=C(C=C3OC)/C=C/{59}C(O)=O  SMILES CC1=C{2}[C@H](O)C/C(C)=C/{6}[C@H](O)[C@H]({11}C(C)(C)O)CC1  SMILES O{4}C1=C(OC)C=C(C=C1)[C@@]([C@@]([H])2{9}CO)([H])OC3=C2C=C(C=C3OC)/C=C/{59}C(O)=O  SMILES CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2{7}[C@H](O)C=C4[C@]3(C)CC{3}[C@H](O)C4)C  SMILES CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2{7}[C@@H](O)C=C4[C@]3(C)CC{3}[C@H](O)C4)C  SMILES C=C1{3}[C@@H](O)C[C@]2([H])[C@@]1([H])[C@@H]3[C@H]([C@H](C)C(O3)=O){8}[C@@H](O)CC2=C  SMILES CCCCCCC(C)CC(C)CC({27}CO)CC(C)CC{8}C(C(C1=C{4}C(O)={3}CC(O1)=O)(C)C)O  SMILES CCCCCCC(C)C/C(C)=C\C({27}CO)CC(C)CC{8}C(C(C1=C{4}C(O)={3}CC(O1)=O)(C)C)O  SMILES O={1}C(O)CCCCCCCC1=CC=C(F)C=C1  SMILES O={1}C(O)CCCCCCCC1=CC=C(OC)C=C1  SMILES O={1}C(O)CCCCCCCC1=CC=C(C)C=C1  SMILES O={1}C(O)CCCCCCCC1=CC=C(C(F)(F)F)C=C1  SMILES O{1}CCCCCCCCNCOC(F)(F)F  SMILES O{1}CCCCCCC{8}CN  SMILES O{1}CCCCCCC{8}CN  SMILES NCCCCCCC{1}CO  SMILES CC1=C2[C@H](C({15}CO)=CC2=O)[C@@H]3[C@H](C(C(O3)=O)=C)CC1  SMILES [H][C@@]12C(C(C=C1{15}CO)=O)=C(CC[C@@H]3[C@@H]2OC([C@H]3C)=O)C    SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)CC(=O){5}[C@]12O    SMILES C[C@@H]1{7}[C@@H](O)CC2/C({11}C(=O)O)=C\O{1}[C@@H](O)C12  SMILES O=C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@H]2C)OC  SMILES C{9}[C@@H](O)[C@@H]1[C@@H]2CCOC(C2=CO{3}[C@H]1O)=O  SMILES OC1=C2C(C(C=C(C)O2)=O)=C{6}C(O)=C1C  SMILES O=C1C=C(OC2=C1C=C(C)C={8}C2O)C3=CC=CC=C3    SMILES O={9}C(O)/{8}C(O)=C\c1cc{4}c(O)cc1  SMILES O={9}C(O)/{8}C(O)=C/c1cc{4}c(O)cc1  SMILES CCCCCC{8}C(O)C/C=C/CCC{1}C(=O)O  SMILES O{1}C1=CC=CC2=C1C(OC)=C{6}C(O)=C2    SMILES C/C(C)=C\CC1={7}C(O)C={5}C(O)C2=C1OC(C3=CC={54}C(O)C=C3)=CC2=O  SMILES CC1=C(CC=C2{15}CO)[C@H]2[C@@H](OC(C3=C)=O)[C@H]{8}3[C@H](O)C1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@@]4([H]){8}[C@]3(O)CC[C@@]([H])2C1  SMILES O=C1C2=C(C3=CC4=C(OCO4)C=C3)C5=C{7}C(O)={6}C(O)C=C5{4}C(O)=C2CO1  SMILES CCCCCCCCCCC1CC1CCCC/C=C\CC{1}C(=O)O  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)C4=CC([C@@]32C)=O)O[C@]16CC[C@@H](C)CO6  SMILES C/C1=C/C(=O)CC(C)(C){6}[C@@]1(O)CC{9}[C@H](C)O  SMILES O=C1C(C)=C(CC{9}C(O)C)C(C)(C)CC1  SMILES CC(CO)=CCC{6}[C@@](C)(O)C=C  SMILES C[C@@H]1CC({5}[C@@]2(O){9}[C@]1(O){1}[C@H](O)OC=C2C(OC)=O)=O  SMILES [H][C@@]1(C2=C(C({9}C(O)=CC=C3)=C3N2)CCN1C4)C[C@@]5([H])[C@]4([H])[C@H](C)OC=C5C(OC)=O  SMILES C=C({9}CO)C1C/C=C(C)\C(=O)C1  SMILES O{9}CC(OC1=CC(OC)=C(C){5}C(O)=C12)=CC2=O  SMILES COC(=O)CCCCCCC{9}CO  SMILES C(CCCC=O)CCC{1}C(=O)O  SMILES O={1}C(O)CCCCCCCCC1=CC=CC=C1    SMILES N{7}[C@](O)([C@H](O){5}[C@@H]1[C@@H](O)CC(O)(C(O)=O)N1)C    SMILES CC({27}CN)CCC(=O)[C@@H](C)C4{16}[C@H](O)CC3C2CCC1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C    SMILES OC1=C2O[C@@]3([C@@](C2=C(C=C1O){107}C(O)=O)([H])C({56}C(O)=O)(CC3O)O)O  SMILES C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](OC(C)=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@]({26}[C@@H](O)O2)(C)O8      SMILES C/C1=C/[C@H]2[C@H]([C@H](C)C(O2)=O)C/C=C(CCC1)/{14}C(O)=O  SMILES O{7}[C@@H]1C{5}[C@@](C)([C@@]2([C@]1(C=CO{1}[C@H]2O)[H])[H])O  SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}C(C{8}[C@@]2(O)C)O)[H]        SMILES O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2{11}[C@@H](O)CC4=C([C@H](C)C[C@H](O5){24}[C@@H](O){25}C(C)(O)C)[C@@H]5C[C@]34C)C1(C)C  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)C(C)=C)CC[C@]34C)C1(C)C  SMILES O=C(C1=C2{1}C(O)={2}C(O)C=C1)C3=CC=CC=C3C2=O  SMILES O=C1c2c(C(c3{1}c(O)cc({11}CO)cc31)=O){8}c(O)ccc2  SMILES O=C2c1{8}c(O)cccc1{10}Cc3cc({15}CO)c{1}c(O)c23    SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@@]4([H])[C@@H]({20}[C@@](C)(O)[C@H]5CC(C(C)C)=C)[C@@]6(O5){15}[C@H](O)[C@](CO6)4[C@@](C)3CCC12  SMILES C[C@]12CC{3}[C@H](O)[C@]({23}CO)(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@@]1({11}CO)CCC[C@]2(C)[C@@H]1CCC([C@H]2CCC3=CCOC3=O)=C  SMILES C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C{3}[C@H](CC4)O)[H]){15}[C@@H]([C@]5([C@@]1([C@H](C){22}C(O)(O5)CCC(C)C)[H])[H])O  SMILES C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C{3}[C@H](CC4)O)[H])C[C@]5([C@@]1(C(C)=C(O5)CC[C@@H](C){26}CO)[H])[H]  SMILES C[C@H]4CC(=O)/C2=C(CC[C@]3(O){7}[C@@H](O)c1{8}c(O)cccc1[C@H](O)[C@@H]23)\C4  SMILES CC(C{3}[C@H](O)C{5}[C@@]1(C)O)(C)C1=C=C{9}[C@H](O)C  SMILES C=C1[C@H]2{1}[C@H](O)OC=CC2C{7}[C@@H]1O  SMILES CC[C@H](C)[C@H](C)CC[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          SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@@H]6C[C@@](C)(C=O)CC[C@]6({28}C(O)O5){16}[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O)C[C@]5({28}CO)[C@H]4C[C@@](C)({29}CO)CC5)C1(C)C  SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@@H]6C[C@](C)({29}CO)CC[C@@]6({16}[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C)CO4  SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@@H]6C[C@]({29}C(O)=O)(C)CC[C@@]6({16}[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C)CO4  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@@H](O){3}[C@H](O)[C@]3({24}CO)C)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@H]4{22}[C@H](O)C(C)(C)CC5  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@@H](O){3}[C@H](O)C3(C)C)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@H]4{22}[C@H](O)C(C)(C)CC5  SMILES O=C(CCCC{1}CO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12  SMILES C[C@@]5(C)CC4/C3=C/CC2[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}CO)CC5=O  SMILES O{3}[C@@H]1[C@@H](C2=CC={54}C(O)C=C2)OC3=C{7}C(O)=C{5}C(O)=C3C1=O  SMILES [O-][AsH](=O)[O-]  SMILES C[C@]12CCC(C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C=C{17}[C@H]4O)=O  SMILES C{9}[C@@H](O)/C=C/{6}[C@]1(O)[C@]2(C)C{3}[C@H](O)C[C@@]1(C)OC2  SMILES C{9}[C@@H](O)/C=C/{6}[C@]1(O)[C@]2(C)C{3}[C@H](O)C[C@@]1(C)OC2=O  SMILES C{9}[C@@H](O)/C=C/[C@@H]1[C@]2(C)C{3}[C@H](O)C[C@@]1(C)OC2  SMILES C{9}[C@@H](O)CC[C@@H]1[C@]2(C)C{3}[C@H](O)C[C@@]1(C)OC2  SMILES CC(CC[C@@H]1[C@]2(C)C{3}[C@H](O)C[C@@]1(C)OC2)=O  SMILES C=C1{3}[C@@H](O)CC[C@]2(C)/C4=C(CC[C@@H]12)/[C@]3({30}C(=O)O){15}[C@H](O)C[C@H]([C@H](C)CC/C=C(C)\C)[C@@]3(C)CC4      SMILES C[C@]1(CC/2)[C@@H](CCC({14}C(O)=O)=CC1)C2=C(C)\C{12}O  SMILES C/C=C/C=C/[C@H]1CC2=C{5}C(O)=C{7}C(O)=C2O1    SMILES Cn2c(=O)c({7}CO)nc1c(=O)[nH]c(N)nc12  SMILES C[C@@H]1{7}[C@@H](O)C{5}[C@@]2(O)[C@@H]1{1}[C@H](O)OC=C2C(OC)=O  SMILES CC1=CC2=C(C(C3=C({1}C(O)=C(OC)C={4}C3O)C2=O)=O)C=C1  SMILES C/C(=C\CC/C=C(C)/CC[C@@H]1O[C@H]({7}C(C)(C)O)CC{3}[C@@]1(C)O)CC[C@@H]2O[C@H]({57}C(C)(C)O)CC{53}[C@@]2(C)O  SMILES O=C(O)CCCCCCC{1}C(=O)O  SMILES {1}N=[N+]=[N-]  SMILES O=C(O)c1cc{5}c(O)cc1O  SMILES CN[C@H](CC(C)C)C(=O)N[C@H]6C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1c3cc2ccc3O){2}[C@H:1](O)c8ccc(Oc7cc4cc(Oc5ccc(cc5Cl)[C@H]6O){1}c7O)c(Cl)c8  SMILES O{1}[C@@H]1OC=C[C@H]2[C@@H]1C({10}CO)=CC2  SMILES O{54}C1=CC=C(CCC2=C{5}C(O)=CC(OC)=C2)C=C1    SMILES C/C(CCOC([C@@H](N(C)(C)=O)CCCN(C(/C=C(C{11}CO)\C)=O)O)=O)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(C{61}CO)\C)=O)O)=O)O)=O  SMILES CC(O[C@@H]1[C@@H]2[C@]3(C)CC[C@@](OC[C@@]24CC[C@@]56C[C@@]57CC{3}[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)[C@@H]1OC(C)=O)({23}C(C)(O)C)O3)=O  SMILES C[C@@]12{7}[C@H](O)C[C@@H]3[C@@](C{2}[C@@H](O){3}[C@H](O)[C@@]3(C){27}CO)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES O{5}C1=C{7}C={8}C(C2=C1OC3=C(C2=O){1}C(O)=CC(OC)=C3)O  SMILES O{4}C1=C(OC)C=C([C@H]([C@H]2{9}CO)OC3=C2C=C(/C=C/{59}CO)C(C)=C3OC)C=C1OC    SMILES O{4}C(C=C1/2)={5}C(O)C=C1C[C@@H](C([O-])=O)[N+]2=C/C=C3C[C@@H]({58}C(O)=O)NC({56}C(O)=O)=C/3  SMILES C{12}C(O)C(O)c2cnc1[nH]c(N)nc(=O)c1n2  SMILES C[C@]12CC{3}[C@H](O)C{5}[C@@]1(O)CC[C@@H]3[C@@H]2{11}[C@H](O)C[C@@]4(C){14}[C@]3(O)CC[C@@H]4C5=CC(OC5)=O  SMILES COC1={53}C(O)C(OC)=C(/C=C(/C({1}C(O)=O)=C\C2=CC(OC)={103}C(O)C(OC)=C2){4}C(O)=O)C=C1  SMILES CC(C1=CC={1}C(C=C1)O)(C2=CC={51}C(O)C=C2)C  SMILES CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=NC(C3=NC(C(NCCC[S+](C)C)=O)=CS3)=CS2)=O)[C@H](O)C)=O)C)C)=O){3}C(O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N  SMILES O=C1CC(C)(C){6}[C@](CC{9}[C@@H](C)O)(O)C(C)=C1  SMILES CC1(C)C(=O)CC[C@@]2(C)C1CC[C@@]1(C)C3=CC[C@@]4({28}C(=O)O)CC[C@@](C)({29}C(=O)O)C[C@@]4(C)C3CCC12  SMILES CC1(C)C2(C)CCC1C{2}C2O  SMILES C[C@]1([H])C[C@]([H])[C@]2([H])C(C=O)=CO{1}[C@](O)([H])C12[H]  SMILES C[C@]1([H])C[C@]([H])[C@]2([H])C(C#N)=CO{1}[C@](O)([H])C12[H]      SMILES C[C@H]1CC[C@@]2([C@]([C@]3({9}CO)C=O)(O3)CC(C)(C[C@]21[H])C)[H]  SMILES [C@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@@]5({24}CO)C  SMILES C[C@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)C5({23}CO){24}CO  SMILES O=C(CC{13}CO)CCCCCCCC{1}[C@@H](O)[C@H]1N[C@H]({51}CO){53}[C@@H](O){54}[C@@H]1O  SMILES O=C(CCC{13}CO)CCCCCCC{1}[C@@H](O)[C@H]1N[C@H]({51}CO){53}[C@@H](O){54}[C@@H]1O  SMILES O{6}C[C@@H](N1){3}[C@H](O){4}[C@H](O)[C@H]1CCCCCCCCCC(CC{63}CO)=O    SMILES C[C@]1(CC2){6}[C@@](O)([H])C[C@@H]2C(O1)(C)C  SMILES C[C@]({23}CO)([C@](CC[C@@]([C@@]1(C{16}[C@@H](O)[C@]2(CCC(C)(CC2C1=C3)C){28}CO)C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O  SMILES CC(CC({9}C(O)=C1C([C@H]2C{1}[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CC{25}C(O)CCC{29}C(O)CCCC{34}CO  SMILES C[C@@H](C[C@@H](/{9}C(O)=C1C([C@]2(CCCN2C\1=O)[H])=O)C)CCCCCCC/C=C/C{23}[C@@H](CCC{27}[C@@H](CCCCCC{34}CO)O)O  SMILES C[C@@H](C[C@@H](/{9}C(O)=C1C([C@]2(C{1}[C@@H](O)CN2C\1=O)[H])=O)C)CCCCC/C=C/C=C/C{23}[C@@H](CCC{27}[C@@H](CCCCCC{34}CO)O)O  SMILES C[C@@H](C[C@@H](/{9}C(O)=C1C([C@]2(C{1}[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCCCCC{23}[C@@H](CCC{27}[C@@H](CCCCCC{34}CO)O)O  SMILES C=CC/{1}C(O)=N/O    SMILES CC(CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O){1}O  SMILES N{1}CCCCCN    SMILES C[C@H](CCC{22}C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C{1}[C@H](C{3}[C@@H](C3=C)O)O)C  SMILES CC{20}[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)O  SMILES C[C@@]12CCC[C@@](C)({19}C(O)=O)[C@H]1{6}[C@H](O){7}[C@H](O)[C@]34[C@H]2CC{13}[C@]({16}[C@]({17}CO)(O)C4)(O)C3  SMILES C[C@@H]1[C@@H](/C=C(C)\C)[C@H]2OC[C@@]34[C@@H]1[C@H](C[C@H]3[C@@H]5CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC4)O2  SMILES O{3}[C@H]1CC[C@]2(C=O)[C@@H]3[C@H]({14}[C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C{11}[C@H]3O)CC{6}[C@]2(O)C1  SMILES C/C(C)=C\CC1={5}C(O)C2=C(OC(C3=CC={54}C(C(OC)=C3)O)=CC2=O)C={7}C1O  SMILES C[C@]34CCC2C(CCC1C{3}[C@@H](O)CC[C@@]12{18}CO){14}[C@@]3(O)CC[C@@H]4/C5=C/C(=O)OC5  SMILES O{1}[C@@H]1[C@@]2([H])[C@@](CC[C@@H]2{10}CO)([H])C=CO1  SMILES C=C4[C@@H]3CC[C@H]2[C@]1(C)C{7}[C@H](O)C[C@@]({19}C(=O)O)({20}C(=O)O)[C@H]1CC[C@]2(C3){15}[C@H]4O    SMILES C/C=C/C=C/CCC1=C{4}C(O)={3}C{2}C(O)=C1{7}C(O)=O  SMILES CCC/C=C/C=C/CCC1=C{2}C(O)={3}C{4}C(O)=C1  SMILES CCC/C=C/C=C\CCC1=C{2}C(O)={3}C{4}C(O)=C1  SMILES CCC/C=C\C=C\CCC1=C{2}C(O)={3}C{4}C(O)=C1  SMILES O=C1C({5}C(O)=C{7}C(O)={8}C2O)=C2O[C@H](C3=CC={54}C(O)C=C3)C1  SMILES O{5}C({4}C(O){3}C(O)=C1/C=C2C(C(C(/C=C/C3=CC={63}C(O)C=C3)=O)={55}C(O){54}C(O)C\2=O)=O)=C(C(/C=C/C4=CC={13}C(O)C=C4)=O)C1=O  SMILES O=C(C(C(/C=C/C1=CC={13}C(O)C=C1)=O)={5}C2O){2}[C@@H](O)C3=C2C=C([C@H]4{19}[C@H](O){20}[C@H](O)CO4)N3      SMILES [H][C@]13C(=O)[C@@](C)({11}CO)C{7}[C@@]1(O)/C=C(C)\[C@]2(CC2){4}[C@@]3(C)O  SMILES CC(C{3}C(O)C{2}(N)C(O)[2H])(O)[2H]            SMILES O{54}c2ccc(CCCC{5}[C@@H](O)CCc1cc{104}c(O)cc1)cc2  SMILES O{1}[C@H](OC(CO)CO)CO  SMILES O=C(C(CO)=O)OC{2}(CO){1}CO  SMILES O{1}C(OC(CO)CO)C(NOC(C)=O)CO      SMILES O{5}C1=C(CC2([C@](CC{18}[C@@H](O)C3(C)C)(C)[C@H]3CC[C@H]2C)O4)C4=C(CNC5=O)C5=C1  SMILES O={20}C(O)C[C@H]({17}C(=O)O)[C@H]2c1c({10}C(=O)O)c{8}c(O){7}c(O)c1OC(=O)[C@H]2O        SMILES O=C(O1)C[C@@H](C2=C{103}C(O)={104}C(O)C=C2)C({7}C(O)=C3)=C1C4=C3O[C@H](C5=C{53}C(O)={54}C(O)C=C5){3}[C@H](O)C4  SMILES C{7}C(C)(O)[C@H]1CC[C@](C)(O1)C=C  SMILES CC1(O[C@](CC{6}[C@H]1O)(C=C)C)C  SMILES C{8}C(C)(O)[C@@H]1CC[C@](O)(CO)CC1  SMILES O{3}c2c{5}c(O)cc(/C=C\c1cc{54}c(O){53}c(O)c1)c2  SMILES COC1=CC(=CC(={4}C1O)OC)/C=C\{9}CO  SMILES O{14}C/C(C)=C\CNC1=C2{7}NC={9}[N+]([H])C2=NC=N1  SMILES C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(O2)=O){8}C(O)=C{6}C(O)=C3  SMILES COC1=C{1}C(O)=C2C(OC3C(O)OC4=CC(OC)=C(OC)C=C4C3(O)C2=O)=C1  SMILES N/C2={53}C(O)/C(=O)C(O[C@H]1N{2}[C@@H](O){3}[C@@H](O)[C@H]1OC{102}CO)C({57}CO)C2  SMILES C[C@@]12CC[C@@]3({28}C(O)=O)CCC(C)(C){22}[C@@H](O)[C@H]3C1=CC[C@H]4[C@@]2(C)C{6}[C@@H](O)[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@@]5({24}CO)C  SMILES COC1={3}C(O){2}C(O)=C(/C=C\C2=CC(OC)=C(OC)C(OC)=C2)C=C1  SMILES COC1={3}C(O){2}C(O)=C(CCC2=CC(OC)=C(OC)C(OC)=C2)C=C1  SMILES O{11}CC/C(C)=C/C(N(CC/C=C/C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(C{22}CO)\C)=O)O)NC1=O)=O)O)=O)=O)O)=O  SMILES CC1=CC(OC2={2}C(O){3}C(O)=CC(C)=C2)=C{53}C(O)=C1        SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O)C12  SMILES O=C/1/C=C\{4}C(O)(C{8}CO)\C=C1  SMILES C/C(C)=C\CCC(C)C(=O)C{4}C(O)/C(C)=C/{1}CO  SMILES COC{1}[C@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3{6}[C@@H](O){5}[C@H](O)[C@@H]2C    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 O{54}C1=CC=C(C=C1)C(O2)CC(C3=C2C=CC(C/C=C(C)\C)={5}C3O)=O  SMILES CC=C{1}CO  SMILES N#CC{1}CO  SMILES O{3}[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@@H]6C[C@@](C)(C=O)CC[C@]6(CO5)C(C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)=O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4C[C@@](C)(C=O)CC5)C1(C)C  SMILES O{1}C1C(CO)OC(CO)OC1  SMILES C/C(=C\C=C\[C@@H](C)C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C){3}[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C){27}C(=O)O  SMILES C1CC(C1){1}CO  SMILES O{3}[C@H]1[C@@H](C)[C@]([H])({7}[C@](C)(O)CC/C=C(C)/C)CC1  SMILES C[C@H]1[C@]([H])([C@]2(C)O[C@@H]({11}C(C)(O)C)CC2)CC[C@@H]1{13}CO  SMILES C[C@H]1[C@]([H])([C@]2(C)OC(C)(C)C(C2)=O)CC{3}[C@]1(O)C  SMILES [H][C@]1([C@]2(C)O[C@@H]({11}C(C)(O)C)CC2)C(C)=C({13}CO)CC1  SMILES CC([C@](CO)(C[C@@H](O)[C@H]([C@H]1CC[C@]2([C@@H]3CC[C@H]4[C@]({28}C(O)=O)([C@H](C[C@@H]([C@@]45C[C@@]35CC[C@]12C)O)O)C)C)C)O)C  SMILES CC([C@](CO)(CC[C@@]([C@H]1CC[C@]2([C@@H]3CC[C@H]4[C@]({28}C(O)=O)([C@H](C[C@@H]([C@@]45C[C@@]35CC[C@]12C)O)O)C)C)(O)C)O)C    SMILES CC(C){24}C(O)({31}CO)CC{20}[C@@](O)(C)[C@H]1{16}[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)({28}C(=O)O){3}[C@@H](O)C{1}[C@H](O)[C@@]45C[C@@]35CC[C@]12C    SMILES C1C(C1){1}CO  SMILES C[C@@H]1{3}[C@@H](O)C[C@]2([H])[C@@]1([H])[C@@H]3[C@H]({11}[C@]({13}CO)(O)C(O3)=O)CCC2=C      SMILES CC(CC({31}CO)/C=C(/C=C/{8}C(C(c(c{4}c(O){3}c1)oc1=O)(C)C)O)C)CC(C)C/C(C)=C/C=C/C(C)=C/C(CC)C  SMILES CC(CC({31}CO)/C=C(/C=C/{8}C(C(c(c1)o{2}c(O){3}cc1=O)(C)C)O)C)CC(C)C/C(C)=C/C=C/C(C)=C/C(CC)C  SMILES C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]2(C)CC{3}[C@H](O)[C@](C)(C)C2CC[C@]34C  SMILES C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1{12}[C@H](O)CC3[C@@]2(C)CC{3}[C@H](O)[C@](C)(C)C2{6}[C@@H](O)C[C@]34C  SMILES C/C(C)=C\CC{20}[C@](O)([C@H]1CC[C@@]2([C@@H]1{12}[C@H](O)C[C@@H]3[C@]4(CC{3}[C@@H](C(C)(C4CC[C@]32C)C)O){19}CO)C)C  SMILES CC1(C){3}[C@@H](O)CC[C@]2({19}CO)[C@@]3([H])CC[C@]4([H])[C@@H]({20}[C@@](C)(O)CC/C=C(C)\C)CC[C@](C)4[C@@](C)3CCC12  SMILES C=C(C)C(=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)C3CC[C@]12C  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@@H](O)C(C)=C)CC[C@](C)4[C@@](C)3CCC12  SMILES CC{25}(C)(O)CCC{20}[C@@](C)(O)C1CC[C@]4(C)C1{12}[C@H](O)CC3C2(C)CC{3}[C@H](O)[C@](C)(C)C2{6}[C@@H](O)CC34C    SMILES O=C(C1={2}C(O)C={4}C(O)C=C1)CCC2=CC={54}C(O)C=C2  SMILES O{1}C(N(N=N1)C2C1C3=CC=CC=C3C{6}NC4=C2C=CC=C4)=O  SMILES O={11}C(O)C1=CO{1}[C@@H](O)C2C({10}CO)=C[C@H](O)C12  SMILES O=C(OC)C1=CO{2}[C@@H](O)[C@H](C=C)[C@@H]1C[C@H]2C3=C{57}C(O)={56}C(O)C=C3CCN2  SMILES CCC/C=C/C=C/C=C/{1}C(=O)O  SMILES CC#CC#CC#CCC{1}CO  SMILES C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC{28}[C@H](O)C(C5CC[C@@]4(C)[C@@H]3CC[C@@]2({3}C(O)=O)CC[C@H]1C)(C)C  SMILES N#C{1}[C@]1(O)/C=C\CC1  SMILES C=CCc1cc{4}c(O){3}c(O)c1  SMILES O{56}C1={57}C(O)C=C2[C@@H]3C[C@H]4[C@@H](C=C){2}[C@H](O)OC=C4C(N3CCC2=C1)=O    SMILES C/C=C1[C@H](C{7}C(O)=O)C({11}C(O)=O)=CO{1}[C@H]\1O  SMILES O{3}[C@@H]1CC(C)(C){7}[C@](/C=C/{9}[C@H](O)C)(O)[C@H](C)C1  SMILES COC1={6}C(O)C(OC)=C2C(C=CC3=C2C=C{2}C(O)=C3OC)=C1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])C[C@](C(O6)=O)(C)C[C@@H]6[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C  SMILES C/C4=C/[C@H]3O[C@@H]1{3}[C@@H](O)C[C@](C)([C@@]12CO2)[C@@]3({11}CO){10}[C@H](O)C4=O  SMILES CCCCCCCC1=CC(OC(C2=C(CCCCCC)C={5}C(O)C={3}C2O)=O)=C{53}C(O)=C1  SMILES O=C1C2={9}C(O)C3=C(C=C(OC)C={8}C3O)C=C2C{3}[C@@](C1)(O)CC(C)=O    SMILES O{6}[C@@H]1C{8}[C@]2(O)[C@@H]([C@]3(C)C1=C{3}[C@@H](O)CC3)CC[C@@]4(C){14}[C@]2(O)CC[C@@H]4C5=COC(C=C5)=O  SMILES C/C(/C=C/C(C)C(C)C)=C/4{16}[C@H](O)C/C3=C/2\C=C/[C@H]1C{3}[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C  SMILES C/C(/C=C/C(C)C(C)C)=C/4{16}[C@H](O)C/C3=C/2\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@@]34C    SMILES O{54}C1=CC=C(C(C{3}CO)=O)C=C1  SMILES CC(C1=CC={1}C(C(Br)=C1)O)(C2=CC={51}C(C(Br)=C2)O)C  SMILES C{11}C(C)(O)[C@@H]3CC[C@]12OC[C@](C)(CC{1}[C@@H]1O)C2{6}[C@@H]3O  SMILES C=C1CC{1}[C@H](O)[C@@]2({14}CO)CC[C@@H]({11}C(C)(C)O){6}[C@@H](O)C12  SMILES C/C1=C/C{1}[C@H](O)[C@@]2({14}CO)CC[C@@H]({11}C(C)(C)O){6}[C@@H](O)C12  SMILES CC1=CC{1}[C@H](O)[C@]2({14}CO)[C@@H]1{6}[C@H](O)[C@H]({11}C(C)(O)C)CC2  SMILES CC{11}(C)(O)[C@@H]2CC[C@]1({14}CO){1}[C@@H](O)CC{4}[C@](C)(O)C1{6}[C@@H]2O  SMILES C{4}[C@]1(O)CC{1}[C@@H](O)[C@@]2({14}CO)[C@H]1{6}[C@@H](O)[C@@H]({11}C(C)(O)C)CC2  SMILES C{9}[C@@]1(O)CC/C=C\C2C1{1}[C@@H](O)C{3}[C@]2(C)O  SMILES C{9}[C@@]1(O)CCC=C[C@@]2([H])[C@@]1([H]){1}[C@@H](O)C{3}[C@]2(C)O  SMILES O{1}[C@@H]1[C@]2({14}CO)[C@@]({6}[C@H](O)[C@H]({11}C(C)(O)C)CC2)([H]){4}[C@](O)(C)CC1      SMILES O{1}[C@H]1CC{4}[C@@H](O){3}[C@H](O){2}[C@@H]1O  SMILES COC1=CC(CC{9}CO)=CC={4}C1O  SMILES C[C@H]1C{6}[C@H](O)[C@@H]2C({11}C(O)=O)=CO{1}[C@H]([C@@H]21)O      SMILES C1=C{54}C(=CC=C1C2{3}C(C(=O)C3={5}C(C={7}C(C=C3O2)O)O)O)O  SMILES CC(C)CC(O[C@H]1[C@@]2([H])[C@@](CC[C@@H]2{10}CO)([H])C({11}CO)=CO1)=O  SMILES COC1={4}C(O)C(OC)=CC(CC{9}CO)=C1  SMILES CC(C1=CC={1}C(C(I)=C1)O)(C2=CC={51}C(C(I)=C2)O)C    SMILES CCCCCCCCCCCCCCCCC{1}CNCCCCCCCCCCCCCCCCCC  SMILES O={1}C(O)CC2(O)C(=O)Nc1ccccc12  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]46CC[C@@H]5C(C)(C)OC6=O  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC{17}[C@]5(O)[C@]46CC[C@@H]5C(C)(C)OC6=O  SMILES O{1}CCSSC{2}CO  SMILES Nc1nc(N){5}c(O)c(=O)[nH]1  SMILES CCCCCCCCC/C=C/{1}C(=O)O  SMILES O{1}C/C={3}C(O)\CC/C={7}C(O)\CC/C={11}C(O)\{12}CO  SMILES CCCCCCCCCC{2}C(C)O  SMILES C{11}[C@H](O)CCCCCCCCC{1}CO  SMILES O=C1C(C)(C)[C@@](C2=CC=C(C)C=C2)(C)C{4}[C@H]1O  SMILES COC(C1=CO{1}[C@@H](O)[C@H]2[C@@H]1C=C[C@@]23{10}[C@H](O)[C@@H](CC4=CC={54}C(O)C=C4)C(O3)=O)=O  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O){6}[C@H](O){7}[C@H](O){8}[C@@]2(O)C)O  SMILES CC([C@H]1[C@@H]2[C@]3(OC1=O)C=C[C@H]4[C@@H]3[C@H](OC=C4{15}CO)O2)=O  SMILES CC(C)CC(O[C@H]1[C@@]2([H])[C@@](CC([C@@H]2C)=O)([H])C({11}CO)=CO1)=O        SMILES C[C@H]1[C@@H](C=O)[C@H](C{7}C(O)=O)C(C(OC)=O)=CO1    SMILES O{6}[C@H]1C[C@@H]2C(C)(C)O[C@]1(CC2)C  SMILES CC(C)[C@@H](C)[C@@]5(C)CC[C@]4(C)[C@H]/3CC[C@H]1[C@@]2(C)COC(O)[C@@]1(C{3}[C@@H](O){2}[C@@H]2O)C3=C\C[C@@]4(C)[C@@H]5{16}C(=O)O  SMILES CC1(C)CC{1}[C@H](O)[C@]23[C@@H]1{6}[C@H](O){7}[C@](OC3)(O)[C@]45[C@H]2CC[C@@H](C([C@H]{15}5O)=C){14}[C@H]4O  SMILES CC1({19}C(O)=O)CCC[C@]2(C)[C@]1([H])CC[C@@]3(C{16}[C@@]4([H])O)[C@@]2([H])CC[C@@]4(C)C3  SMILES CCN(C(/C(C#N)=C/C1=CC(N(=O)=O)={2}C(O){3}C(O)=C1)=O)CC  SMILES C{9}C(O)C#CC1=CCCCC1  SMILES C{9}[C@@H](O)C#CC1=C(C)C{4}[C@H](O)CC1(C)C    SMILES O{10}C/C1=C/{6}[C@H](O)C2/C=C\O{1}[C@@H](O)C12  SMILES O=C1C(C)N(C){1}C(O)=C1C(C(C)CCCCCCCCCCCCCCC{24}CO)=O  SMILES O{3}C(C(N1C)C)=C(C(C(CCCCCCCCCCCCCCC{24}CO)C)=O)C1=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)CC3    SMILES COc4ccc(C1OCC2C1COC2c3cc{54}c(O)c(OC)c3)c{103}c4O  SMILES C[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 C[C@@H](C1CCC2[C@]1(C)CCC3C2CC=C4[C@]3(C)CC{3}C(O)C4)C5O{52}C(O){53}C(C)(O){54}C(O)(C)C5  SMILES CC(C)/C3=C/2\C1=C\C=C(C=O)/C{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2[C@H]1C/C=C(C=O)\{7}[C@@H](O){6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2[C@H]1C/C=C({15}CO)\{7}[C@@H](O){6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2[C@H]1C{9}[C@H](O)/C(C=O)=C\{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2\C1=C\C=C({15}C(=O)O)/C{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2[C@H]1C{9}C(O)/C({15}CO)=C\{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2[C@H]1C{9}[C@@H](O)/C(C=O)=C\{6}[C@H](O)[C@]1(C)CC[C@@]2(C)CC3  SMILES CC(C)/C3=C/2[C@H]1C{9}[C@@H](O)/C(C=O)=C\{6}[C@H](O)[C@]1(C)CC(=O)[C@@]2(C)CC3      SMILES CC(C)=CCc1{7}c(O)c{5}c(O)c2c(=O)ccoc12  SMILES [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@@H](O)C3=CC(OC)={4}C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC={54}C(O)C(OC)=C5)OC1  SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  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 C[C@]34CC[C@@H]2c1cc{3}c(O)cc1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4O  SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=C{1}C(=C4)O  SMILES CC(=N){1}N  SMILES C[C@H]1CCC([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1    SMILES O{56}C1=CC(C)=C{52}C(O)=C1C(C2={5}C(O)C={3}C(O)C=C2{7}C(O)=O)=O  SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C{2}[C@H]({3}[C@H](C5(C)C)O)O)C)C)[C@@H]2{19}[C@]1(C)O)C){28}C(=O)O  SMILES O=C1C2=CO{6}[C@@H](O)[C@H]({9}[C@H](O){10}CO){4}[C@]2(O)CCO1  SMILES C=C(C#CC1=CC({7}C(O)=O)=CC={4}C1O)C  SMILES C=C(C#CC1=CC({7}CO)=CC={4}C1O)C    SMILES CCCCC{23}C(O)C{21}C(O)CC(=O)OC(CCCCC)C{15}C(O)CC(=O)OC(CCCCC)C{9}C(O)CC(=O)OC(CCCCC)CC{3}(O)C{1}C(=O)O  SMILES COC1={4}C(O)C=CC(/C=C/C=O)=C1  SMILES O{7}c1ccc2c(c1)O[C@H](c1cc{54}c(O){53}c(O)c1){3}[C@@H](O)C2  SMILES C/C(C)=C\CC[C@@H]({21}C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4  SMILES C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](C/C=C/{25}C(C)(O)C){21}C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](OC(C)=O)CC4  SMILES CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)CC[C@@]2(C)C1CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C){21}C(O)=O  SMILES CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)[C@H](O)C[C@@]2(C)[C@@]1([H])CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C){21}C(O)=O  SMILES CC[C@H]({111}[C@@H](O)[C@H]1[C@H](C[C@@H](/C=C/C=C(C2=C{1}C(O)=C3C(OC4=C3{9}C(O)=C(CC[C@H]({54}CO)C)C=C4)=C2)\C)C)O1)C  SMILES C[C@@H]1N{19}[C@H]2N(C3=C({17}[C@]2(C[C@H]4C(N{2}[C@](O)(C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O  SMILES C[C@@H]1N{19}[C@H]2N(C3=C({17}[C@]2(C[C@H]4C(N{2}[C@@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O  SMILES C[C@@H]1N{19}[C@H]2N(C3=C({17}[C@]2(C[C@H]4C(N{2}[C@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O  SMILES C{22}[C@@](O)({30}C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC{3}[C@H](O)[C@](C)({24}CO)[C@@H]3CC[C@]45C  SMILES C=C({30}C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC{3}[C@H](O)[C@](C)({24}CO)[C@@H]3CC[C@]45C  SMILES [H][C@]1(O{22}C(CCC(C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C{3}[C@@H](O)C{1}[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES [H][C@]1(O{22}C(CCC(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(CCC(C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC{5}[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H]  SMILES CC(=O)O[C@@H]2{3}[C@@H](O)[C@H]3O[C@@H]1/C=C(C)\C(=O){7}[C@@H](O)[C@]1({15}CO)[C@]2(C)[C@]34CO4  SMILES C[C@]([C@@H](C)C(C)C)(CC[C@@]1(C)[C@]2(CCC3=C1CC[C@@]([H])(C(C)({3}[C@H]([C@@H](C4)C(OC)=O)O)C)[C@@]34C)C)[C@H]2C(O)=O    SMILES CC(C1=C2{8}[C@H]({9}[C@@H]([C@@H]([C@@H]3CC{3}[C@@](/C3=C/[C@]2({12}[C@H](C1)O)C)(O){19}CO)C)O)O)C      SMILES C[C@H]1[C@H]2[C@@H](O[C@@H](/C=C(C)\C){22}[C@@H]1O)C[C@@H]3[C@]2(C)C{11}[C@@H](O)[C@H]4[C@H]3CC[C@H]5[C@]4({19}CO){1}[C@@H](O)C[C@H](OC(C6=CC(OC)=C(OC)C(OC)=C6)=O)C5  SMILES C[C@]12CC{3}[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2{11}[C@H](O)C[C@@]4(C){14}[C@]3(O)CC[C@@H]4C5=COC(C=C5)=O  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=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O  SMILES O{2}[C@@H]1/C=C(C)/CCC([C@@]2(C)[H])[C@H](OC2=O)/C=C(C)/C1  SMILES C/C1=C\CC/C({15}CO)=C/[C@H]([C@H](C2=C)CC1)OC2=O  SMILES COC1={54}C(O)C=C(CCC2=C{5}C(O)=CC(OC)=C2)C=C1        SMILES C[C@]12CCC(C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C{12}[C@@H](O)[C@H]4[C@@]3(C)C{16}[C@H](O)[C@H]5[C@]4(C)CC{21}[C@]5(O){22}C(C)(O)C)=O  SMILES C[C@]12CCC(C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C{12}[C@@H](O)[C@H]4[C@@]3(C)C{16}[C@H](O)[C@H]5[C@]4(C)CC[C@@H]5{22}C(C)(O)C)=O  SMILES COC1=CC=C(C2={52}C(O)C(OC)=C(C3=CC=C(OC)C=C3){55}C(O)=C2OC)C=C1  SMILES O=C1C=C2C=C{4}[C@H](O)C[C@@H]2O1  SMILES O=C1C=C2CC{4}[C@@H](O)C[C@H]2O1                                  SMILES O=C(O)CCC{1}C(=O)O    SMILES O{3}C1CC[C@@]2(C)[C@](CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@@](C)({30}C(O)=O)CC3)(C)C4=C5)(C)[C@]2([H])C5=O)([H])C1(C)C  SMILES C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N  SMILES O{1}C{2}C(O){3}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 O{3}C1=C(C2=C{53}C(O)={54}C(O)C=C2)OC3=C(CC4=CC(OC)={104}C(O)C(OC)=C4){7}C(O)=C{5}C(O)=C3C1=O  SMILES C=C(C{8}[C@@H](O)C1[C@@H]2OC(C1=C)=O)[C@@]3([H])[C@]2([H])C({3}[C@@H](O)C3)=C  SMILES O{53}c4cc3c{56}c(O){57}c(O)c(c1{8}c(O)ccc2ccc(=O)oc12)c3oc4=O  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}CO)[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){21}[C@@H](O)C5    SMILES O[C@@H]1[C@@H](O){1}[C@@](C#N)(O)C=C1  SMILES {1}OP(OC)(N)=O  SMILES {1}OP(OC)(N)=O  SMILES O=C1/C=C/{11}[C@@H](O){12}[C@H](O)C[C@@H](C)OC(/C=C/C[C@H](C)O1)=O  SMILES O{104}c2ccc(CC{5}[C@H](O){3}C[C@@H](O)CCc1cc{54}c(O)cc1)cc2  SMILES [H][C@]12[C@@](CC[C@]3(C)[C@@H]([C@@H]([C@H]4N(C)C[C@@H](C)CC4)C){16}[C@H](O)C[C@]32[H])([H])[C@@]5(C)CC{3}[C@@H](O)CC5=CC1  SMILES O{3}[C@H]1C[C@@H](C)[C@]2(CCC(C)=C3C4=O)[C@]([H])([C@@]3(C4)C)C[C@H]1C2(C)C  SMILES C/C1=C\{11}[C@@H](O)C/C({19}CO)=C/C[C@@H]2CCC(C)=C(CC1)C2(C)C  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O    SMILES O{3}[C@H]1C[C@@]2(C)[C@]3([H])CC=C4C(C)(C){16}[C@@H](O)CC[C@@]4([H])[C@]3(C)CC[C@]2(C)[C@H]1[C@@H](CC/C=C({23}C(O)=O)\C)C  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)CC[C@]6(C)[C@@]5([H])C{12}[C@@H](O)[C@]4(C)[C@]13[H]  SMILES O{61}C(C=C/12)={62}C{63}C(O)=C2[C@H](C3=C{11}C(O)={12}C{13}C(O)=C3)[C@@H](C4=CC={4}C(O)C=C4)C1=C\C5=CC={54}C(O)C=C5  SMILES O{4}C(C=C1)=CC=C1[C@H](O2)[C@H](C3=C{11}C(O)={12}C{13}C(O)=C3)C4=C2{62}C={61}C(O)C=C4/C=C/C5=CC={54}C(O)C=C5  SMILES OC(C=C12)={112}CC(O)=C2[C@@H](C3=CC=C(O)C=C3)[C@H](C4=C5C(O)={62}CC6=C4[C@@H](C7=CC(O)=CC(O)=C7)[C@H](C8=CC=C(O)C=C8)O6)[C@@H]1[C@@H]5C9=CC=C(O)C=C9  SMILES OC(C=C12)={62}CC(O)=C2[C@@H](C3=CC=C(O)C=C3)[C@H](C4=C5[C@@H](C6=C7C(O)=CC(O)=C6)[C@H](C8=CC=C(O)C=C8)OC5=CC(O)=C4)[C@H]1[C@H]7C9=CC=C(O)C=C9  SMILES C{16}C(O)CCCCC/C=C/CCCCCC{2}C(O)C  SMILES C{16}C(O)CCCCC/C=C/CCCCCCC{1}CO  SMILES O{1}CC(O){3}C(O)C(O)C(O)C(O)CO  SMILES COc1ccc(/C=C/C(=O)c2{2}c(O)c{4}c(O)c{6}c2O)c{53}c1O  SMILES CCCCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=S  SMILES O={1}C(O)CCCC/C=C\C/C=C\CCCCCCCC  SMILES CCCCCCCC/C=C\CCCCC{1}C(=O)O  SMILES O={1}C(O)CCCCCCC/C=C\CCCCCC  SMILES C{15}C(O)CCCCCCCCCCCCC{1}CO  SMILES O{1}CCCCCCCCCCCCCCC{16}CO    SMILES CC(C=C1O[C@]2(C3={58}C(C[C@H]({55}[C@H]2O)C)O){62}CO)=C(C4=C(C=C5O[C@@]6(C(C(C5={1}C4O)=O)={8}C([C@@H]([C@H]({5}[C@@H]6O)C)C)O)C(OC)=O)C){51}C(O)=C1C3=O  SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@@]45{14}[C@]3(O)O[C@@]6([H])[C@]4([H])[C@@](OC6)(C)OC5  SMILES O={3}C(O)C({1}C(CO)O)CO  SMILES CC(=O)[C@H]3C[C@H](O)[C@]4(O)C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C    SMILES C[C@]1({24}CO)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C(O6)=O)CC[C@H](C6(C)C){17}[C@]5(O)CC[C@](C)4[C@@](C)3CCC12  SMILES C[C@]1({24}CO)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C(O6)=O)CC[C@H](C6(C)C)[C@@]([H])5CC[C@](C)4[C@@](C)3CCC12  SMILES O{13}[C@H]1CC(C)=C(C[C@@H](C({2}CO)=C)CC2)C2(C)C1  SMILES O{13}[C@H]1CC([C@@](C[C@@H](C({2}CO)=C)CC2)([H])C2(C)C1)=C  SMILES O{13}[C@H]1C=C(C)[C@@](C[C@@H](C({2}CO)=C)CC2)([H])C2(C)C1  SMILES O=C1CC2C3(CC[C@]4([C@@]5(CC[C@@]6([H])C(C)({3}[C@H]([C@@H](C[C@@]6([C@]5(CCC4=C31)[H])CO)OC(C)=O)O)C)C)C)[C@@H](CC[C@H]2C)O  SMILES O=C1CC(C(C)C)C2(CC[C@]3([C@@]4(CC[C@@]5([H])C(C)({3}[C@H]([C@@H](C[C@@]5([C@]4(CCC3=C21)[H])CO)OC(C)=O)O)C)C)C)C  SMILES C=CC1{1}C(O)OC=C2C(=O)O[C@@H](CC(=O)C{15}[C@@H](O)CCc3cc{21}c(O)cc3)C[C@H]21  SMILES C=C[C@@H]1[C@@H]2CC(CC(=O)C{15}[C@@H](O)CC(=O)CCc3cc{23}c(O)cc3)OC(=O)C2=CO{1}[C@H]1O  SMILES COc1cc(ccc1O)CC{9}CO    SMILES CC[C@@H]([C@H](NC([C@@H]1CCCN1C([C@H](O2)C{52}C(C)(O)C)=O)=O)C(N([C@H](C(N([C@H](C(NCCC2=O)=O)C)C)=O)C(C)C)C)=O)C  SMILES O{2}C(O)CO    SMILES O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4{9}[C@]3(O)CC[C@@](C{16}CO)(C)C4[H]  SMILES O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3([H])CC[C@@](C{16}CO)(C){14}[C@@H]4O  SMILES CO[C@@]1(C)CCC[C@@]2(C)C1CC=C3C2CC[C@@](C{15}CO)(C)C3  SMILES C[C@]1(C(O2)=O)CCC[C@]3(C)[C@@]4([H])CC[C@](C)(C{16}CO)CC4=C[C@]2([H])[C@@]13[H]  SMILES C[C@@]1(C{16}CO)CC2=CC[C@@]3([H])C({19}C(O)=O)=C(C)CC[C@]3(C)[C@@]2([H])CC1  SMILES C[C@]1(CC2=CC[C@]3([C@@]({19}C(O)=O)(CCC[C@@]3([C@]2(CC1)[H])C){18}CO)[H])C{16}CO  SMILES C[C@@]1({3}[C@H](CC[C@@]2([C@]3(CC[C@](C{16}CO)(CC3=CC[C@@]12[H])C)[H])C)O){19}C(O)=O  SMILES O=C1[C@H](C)CC[C@]2(C)[C@@]3([H])CC[C@](C)({15}[C@H](O){16}CO)CC3=CC[C@@]12[H]  SMILES C[C@]1({19}C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)({15}[C@@H](O){16}CO)C3  SMILES CC(/C=C/[C@]12C(C)(C){2}[C@H](O){3}[C@H](O)C[C@@]1(C)O2)=O  SMILES CC(CCC1=C(C)C{3}[C@@H](O)C[C@]1(C){12}CO)=O  SMILES OC[C@H](OC1=C(C=C(C=C1O)CC{9}CO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O  SMILES OC[C@@H](OC1=C(C=C(C=C1O)CC{9}CO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O  SMILES OCCCC1=CC(OC)={4}C(O)C(C(CO)CC2=CC=C(O)C(OC)=C2)=C1  SMILES O{54}C1=CC=C([C@@H]2OC3=C(C=C(CCCO)C=C3OC)[C@H]2CO)C=C1OC  SMILES OCC1=CC(C/C=C(C)/C)={4}C(O)C=C1  SMILES CC1(C)O{13}[C@](C)(O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)({17}[C@@H](O)c2ccoc2)[C@@]12O[C@@H]2{16}C(=O)O    SMILES O={1}C(O)CCCCCCCCC/C=C\CCCCCCCC  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]4[C@H]5C)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@H]5{30}CO  SMILES C[C@H]1CC[C@@H]6N(C1)C[C@H]5[C@@H]4C[C@H]3[C@@H](CC(=O)[C@H]2C{3}[C@@H](O)CC[C@@]23C)[C@@H]4CC[C@H]5{13}[C@]6(C)O  SMILES C/C=C/C=C/C(CC1=C2C[C@@H]3C4=C{6}C(O)={7}C(O){8}C(O)=C4CO[C@@](/C=C/C=C/C)3OC2={57}C(O){56}C(O)=C1)=O  SMILES C/C=C/C=C/C(CC1=C2C[C@H]3C4=C{6}C(O)={7}C(O){8}C(O)=C4CO[C@](/C=C/C=C/C)3OC2={57}C(O){56}C(O)=C1)=O  SMILES C/C=C/C=C/C(CC1=C(CC2=C3O[C@H]([C@@H](C(C3={5}C(C4=C2C={8}C(O)C={6}C4O)O)=O)C)C){58}C(O)={57}C(O){56}C(O)=C1)=O      SMILES [H][C@]1(C2)[C@]([C@](CC{7}[C@H](O)[C@]3(CC/C=C(C)\C)C)(C)[C@@]3([H])CC1)(C)C4=C2C5=CC=CC=C5N4  SMILES O{28}C([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C{11}[C@@H](O)[C@H]4[C@](CC[C@@H](C(C)=C)[C@@]4(CCC(OC)=O)C)(C)[C@]3(C)CC2)=O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](C{7}[C@](C(C)=C)(O){8}[C@H](O)C2){4}[C@@]1(O)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](C(C)=C){8}[C@H](O)C2){4}[C@@]1(O)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](C(C)=C){8}[C@@H](O)C2){4}[C@@]1(O)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](C[C@H]({11}C(C)(O)C)C(C2)=O){4}[C@@]1(O)C  SMILES C[C@]12CC[C@H]3C({14}[C@]1(O)CC[C@@H]2{20}[C@]({22}[C@H](O)CC{25}C(C)(O)C)(O)C)=CC([C@H]4[C@]3(C){1}[C@H](O){2}[C@H](O){3}[C@H](O)C4)=O  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2{8}[C@@](C)(O)CC{5}[C@]12O  SMILES CCC{11}C(O)CCCCCCC{3}C(O)C{1}C(O)=O  SMILES COc3ccc(c2coc1c{7}c(O)c(OC){5}c(O)c1c2=O)cc3  SMILES CC(C)CCCCCCC(O){1}C(O)=O    SMILES C=C(C)C{1}CO  SMILES C/C(C)=C\CC1=CC(C2=COC3=C(C2=O){5}C(O)=C(C/C=C(C)\C){7}C(O)=C3)=C{53}C(O)={54}C1O    SMILES O=C(C1=CO{21}[C@@H](O)[C@H]2[C@@H]1C[C@@H]3C4=C(C5=CC=CC=C5N4)CCN3[C@H]2{23}CO)OC  SMILES O=C(C1={5}C(O){6}C={7}C(O)C=C1O2)C=C2C3={52}C(O)C={54}C(O){55}C(O)=C3  SMILES C/C=C(/CC[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 C/C(C)=C\{1}CO    SMILES CC(=O)C1=C(C={4}C(C=C1)O)OC  SMILES [H][C@@]3(C)C{7}[C@@]2(O)/C=C(C)\[C@]1(CC1){4}[C@](C)(O)[C@@]2([H])C3=O    SMILES C[C@H]1CC[C@]2(O{23}C1O)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC{3}[C@H](O)C6)O2  SMILES COC1=C{6}C(O)=CC2=C1{1}C(O)=C(C(C)=O)C(C)=C2  SMILES C[C@]12C[C@H]3[C@@H](C[C@@H]1C(=C)C{2}[C@H]({1}[C@@H]2O)O)C(=C)C(=O)O3    SMILES C=C1{9}[C@H](O)C[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C  SMILES C=C1C(=O)O[C@@H]2[C@H]3{15}C(O)=CCC3=C(C)C{8}[C@H](O)[C@@H]12    SMILES O={7}C(O)/C1=C/C[C@@H]2/C({4}C(=O)O)=C\O{1}[C@@H](O)[C@H]12      SMILES CC3(C)Oc2ccc1ccc(=O)oc1c2C{53}[C@H]3O  SMILES C=CC1=CC(Cl)=C({8}[C@](O)([H]){158}[C@]2(O)C3=C[C@@]4([H])[C@]2([H])OC(O4)=O)C3=C1  SMILES O[C@]1([H]){9}[C@]2(O){8}[C@@](O)([H])C3=CC=C(C=C)C(Cl)=C3C2=C[C@]1([H])O  SMILES O[C@]1([H]){9}[C@]2(O){8}[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])O  SMILES O[C@]1([H]){9}[C@]2(O){8}[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])OC(OC)=O  SMILES CCOC(C(C=C(C=C1C(C2{5}C(O)=CC=CC23)=O){15}C(O)=O)=C1C3=O)=O    SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](C)({30}CO)[C@@H]6C[C@@](C(O6)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC(=O)[C@@H]2C)O  SMILES CCCCCCCCCC[C@H](C){11}[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C(=O)[C@H](C)/C=C(C)\{1}C(=O)O  SMILES C1(CNC2=C3C({9}[NH+]=C{7}N3)=NC=N2)=CC=CO1    SMILES C[C@@]1(C2)[C@@H]({20}[C@](O)(C){21}C(CC{24}C(O)(C)C)=O){16}[C@H](O)C[C@@]1(C)[C@]3([H])CC=C4C(C)(C){3}[C@@H](O)CC[C@]4(C)[C@]3([H])C2=O  SMILES [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 O=C1OC2C=C({10}CO)C3C2C1=CO{1}[C@H]3O  SMILES C[C@H]1[C@@H]2CC/C(C=O)=C\C{9}[C@H](O)/C(C)=C/[C@H]2OC1=O  SMILES CC1=C2[C@H](C({15}CO)=CC2=O)[C@@H]3[C@H](C(C(O3)=O)=C){8}[C@@H](O)C1    SMILES CC(C(CC[C@@H]({21}C(O)=O)[C@H]1C{15}[C@H](O)[C@]2(C)[C@]1(C)CCC3=C2{7}[C@H](O)C[C@@H]4[C@]3(C)CC{3}[C@H](O)C4(C)C)=C)C  SMILES CO{10}C(=O)/C1=C/O{1}[C@@H](O)C2{8}[C@@](C)(O){7}[C@@H](O)C{5}[C@]12O      SMILES C=C([C@@H]1[C@H]({1}CO)[C@@H]({10}CO)CC1){11}CO    SMILES CC(C1=CC(OC)={4}C(C=C1)O)=O  SMILES COc1c{5}c(O)c2c(=O)cc(-c3c{53}c(O)c(OC)c(OC)c3)oc2c1  SMILES CCC(=O)C{1}[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C){2}[C@H](O)C(C)C      SMILES OCC(OC1=C(C=C(C=C1)CC{9}CO)O)[C@@H](C2=CC=C(C(OC)=C2)O)O  SMILES C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C{2}[C@H]({3}[C@@H](C6)O)O)C)C)C)OC1  SMILES CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)({17}[C@@H](O)c2ccoc2)[C@@]12O[C@@H]2{16}C(=O)O  SMILES C{8}[C@@]1(O)[C@H]2{1}[C@@H](OC=C{5}[C@]2({6}[C@@H]([C@H]1Cl)O)O)O      SMILES C[C@@H]1[C@@H](O[C@H](O1)C[C@H]2[C@H]({1}[C@@H](OC=C2C(OC)=O)O)C=C)C  SMILES C[C@H]1[C@H](O[C@H](O1)C[C@H]2[C@H]({1}[C@@H](OC=C2C(OC)=O)O)C=C)C    SMILES C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H]({15}[C@H](O)[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC{3}[C@H](O)C6)O2  SMILES O=c2nc1{8}[nH]{7}ccnc1c(=O)[nH]2  SMILES C[C@@]1({23}CO){3}[C@H](O)CC[C@]2(C)[C@@]3([H]){11}[C@H](O)C[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C=C[C@@H]1[C@@H](C({23}C(O)=O)=CO{19}[C@H]1O)CC2=NCCc(c2[nH]3)c4c3cccc4  SMILES C=C[C@@H]1[C@H](CC2=NC=CC3=C2NC4=CC=CC=C34)C({23}C(O)=O)=CO{19}[C@H]1O  SMILES O{6}C1=C(OC)C=C2CC({152}CO)C({153}CO)C(C3=CC(OC)={54}C(O)C(OC)=C3)C2=C1OC    SMILES CC1CCC/C=C/C=C/C(CC(C/C=C\C=C\C(C/C=C/C=C\C(=O)O1){7}O{13})O){15}O  SMILES CC1(C)CCC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3C{6}[C@@H](O)[C@@]12[H]  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)C{6}[C@@H](O)[C@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({23}CO)C      SMILES O={1}C(O)/C=C\C(O)=O  SMILES O=C1O{5}C(C({6}C(C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O  SMILES C/C([C@H]1CCC2C3=C(C(C)=C4C{8}C(CCC4=C3)O){5}[C@H](O)C[C@]12C)=C\{23}C(O)C(C)C(C)C  SMILES O=C1C=COC(C)={3}C1O            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){2}[C@@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES O{54}C(C)(C)[C@@H](C1)CC(C1=C2)=CC3=C2OC(C=C3)=O  SMILES C/C1=C/C(C){15}C(O)/C(C)=C\{18}C(O){19}C(O)C(C){21}C(O)C{23}C(O)C{25}C(O)C(C){27}C(O)C{29}C(O)C{31}C(O)C(C){33}C(O)C{35}C(O)C{37}C(O)C(C)C(C(C)CC(C)CCCCCCN)OC(=O)CCC(C){5}C(O)CC/C=C\C(C){11}C1O  SMILES COc1{53}c(O)cc(-c2oc3c{7}c(O)c{5}c(O)c3c(=O){3}c2O)c{55}c1O  SMILES O{5}C(C{3}C(C)(C{1}C(O)=O)O)=O  SMILES O{1}[C@H]1[C@@]2([H]){5}[C@@]({6}[C@H](O)C=C2{10}CO)(O)C=CO1  SMILES O=C2/C=C\1/C=C\{6}[C@@H](O)C[C@H]1O2  SMILES O{1}C{2}[C@H](N){3}[C@H](O)/C=C/CC{8}C(O){9}C(C)(O)CCCCCCCC  SMILES O{1}C{2}[C@H](N){3}[C@H](O)/C=C/CCC(Cl){9}C(C)(O)CCCCCCCC  SMILES O{104}c2ccc(CC{5}[C@H](O){3}C[C@H](O)CCc1cc{54}c(O)cc1)cc2  SMILES O{11}CC/C(C)=C/C(N(CCC[C@@H](C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(C{22}CO)\C)=O)O)NC1=O)=O)O)=O)=O)[N+](C)([O-])C)O)=O  SMILES O{11}CC/C(C)=C/C(N(CCC[C@@H](C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(C{22}CO)\C)=O)O)NC1=O)=O)O)=O)=O)N(C)C)O)=O  SMILES [2H]C([2H]){1}(O)[2H]  SMILES COC(C1={53}C(O)C=C(OC2=CC(C)=C{3}C(O)=C2)C=C1C)=O    SMILES CC(=O)c1cc(C)c(O)c{3}c1O    SMILES CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N  SMILES O{8}C1=CC=CC(C(C2=C3{1}C(O)=C(C4={58}C(O)C5=C(C(C(C=C(C)C={51}C6O)=C6C5=O)=O)C=C4)C(C)=C2)=O)=C1C3=O    SMILES O{1}[C@]1([C@]2({8}CO)C3=O)CC2{4}[C@H](O)C[C@@]1(O3)C    SMILES O{1}[C@@H]1OC=C({11}C(O)=O)[C@@H]2[C@H]1{8}[C@]({10}CO)(O)C=C2  SMILES CC1(C){3}C(O)CC2=C(C=C3C(C=C(C4=C{53}C(O)=C{55}C(O)=C4)O3)=C2)O1    SMILES C/C1=C/C(=O)[C@H]2C{1}[C@@]1(O)[C@@]2(C){8}CO  SMILES C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@](C(CC[C@@H]3[C@]4(C)CC{3}[C@H](O)C3(C)C)=C4C)(C)[C@H]2CO)C)=O)=O    SMILES C=C[C@@]1(C){11}[C@@H](O)[C@H](C)[C@]23[C@]([C@]({14}[C@H](O)C1)([C@H](C)CC2)C)(C(CC3)=O)[H]  SMILES CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC{1}C(O)  SMILES CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC{1}C(O)  SMILES CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC){1}C(=O)O    SMILES CO[C@@H]1O[C@H]6C[C@H]2C(C)(C){3}[C@@H](O)CC[C@@]12/C5=C/C[C@]4(C)[C@H]3{19}[C@H](O)C[C@@H](C(C)C)[C@]3(C)CC[C@@]4(C)[C@@H]56  SMILES CC(C)[C@@H]1C{19}[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]3(C)[C@H]5/C(=C\C[C@]23C)[C@]46CC[C@@H]7OC4O[C@H]5C[C@H]6C7(C)C  SMILES C[N+](C)(C)CCCC[C@@H](C(=O)O)N  SMILES CN(C)c1ncnc2c1ncn2[C@@H]4O[C@H](COP(=O)(NCCCC[C@H]({1}N)C(=O)O)N3CCOCC3)[C@@H](O)[C@H]4O  SMILES CC(=O)NCc1cccc{2}c1O  SMILES O=C({8}CO)Nc1ccccc1O  SMILES CC(=O)Nc1cccc{2}c1O  SMILES CC(=O)Nc1cc{4}c(O)c(O)c1  SMILES {1}N=C(N)NC=O  SMILES OC{2}C(O)={1}CNC(=O)C    SMILES O=C3C2C1C=CC(C1)C2C(=O)N3{1}O  SMILES [H][C@]1(O[C@@]2(N(O)C[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/{1}C(O)=N/C  SMILES CN1CCC2=C{2}C(O)=C(OC)C3=C2[C@H]1CC4=C3C=CC=C4  SMILES {1}NN=O  SMILES {1}N(O)=O  SMILES N{1}C(=O)CCCCC(=O)NCCSCC{13}CO  SMILES C1(CNC2=C3C({9}[NH+]=C{7}N3)=NC=N2)=CC=CC=C1  SMILES O{1}C1=CC=CC2=C1{8}C(O)=CC=C2  SMILES O={1}C(O)Nc1cccc2ccccc12  SMILES C1=CC=C2C(=C1){4}C(=CC={1}C2O)O        SMILES C#CC#CC=C=C{4}C(O)CCC(=O)O    SMILES [H][C@]1(O[C@@]2(OCC(=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){2}[C@@H](O){1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C{14}[C@@]4(O)[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[C@@H]2[C@]([C@@]3(C)[C@H](OC(C)=O){3}[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C{10}[C@@H]1O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)[C@@H](C4=CC(OC4)=O)CC{14}[C@@H]3O)=O)C1  SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C  SMILES C[C@]12CC{1}[C@@H]([C@H](O1)C3=C(O2)C=C4C(={4}C3O)C(=O)C5=C(C4=O)C={6}C(C={8}C5O)O)O  SMILES COC1={15}C(C(N2C3=CC=CC=C3C4=C2C1=NC=C4)=O)O  SMILES O{6}C1=CC({4}C(O)=C2C3=C{53}C(O)={54}C(O)C=C3)=C(C(O2)=O){8}C(O)=C1  SMILES {1}C#N  SMILES C{11}C(CCC1=C2C(C({3}C(O)=C(C3=CC={54}C(O)C=C3)O2)=O)={5}C(O)C={7}C1O)(O)C  SMILES C=C(C)C(C/C=C(C)\C)CC1={7}C(O)C={5}C(O)C2=C1O[C@@H](CC2=O)C3=CC={54}C(O)C={52}C3O  SMILES O=c2c1{1}c(O)c{3}c(O)cc1oc3cc{7}c(O){8}c(O)c23  SMILES O{54}C1=C(OC)C=C(C[C@H]2COC({3}[C@]2(O)CC3=CC(OC)={104}C(O)C=C3)=O)C=C1                                                                                              SMILES CC(NC{52}C(COC1=CC=C(C{8}CO)C=C1)O)C              SMILES C[C@]12CCC3C(CC=C4[C@]3(C)CC{3}[C@H](O)C4)C1[C@@H](OC{22}[C@](C)(O)N5)[C@H]5{17}[C@]2({20}[C@H](O)C)O  SMILES C[C@]12CCC3C(CC=C4[C@]3(C)CC{3}[C@H](O)C4)C1[C@@](CC(N5)=O)(C)[C@H]5{17}[C@]2({20}[C@H](O)C)O  SMILES C/C=C/C=C/C=C/{1}C(=O)O  SMILES C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C{1}CO  SMILES O{18}CCCCCCCC/C=C/CCCCCCC{1}CO  SMILES NCCOCC{1}O  SMILES CC1(C){3}[C@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@]1({30}CO)CC[C@@]2({28}CO)C(C1)=C3C=CC4[C@@]5(C)CC{3}[C@H](O)[C@@](C5CC[C@@]4(C)[C@]3(C)C{16}[C@H]2O)(C){23}CO  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@]({30}C(O)=O)(C)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C{13}[C@@]4(O)[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@]1({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]4([H])[C@]5([H])C[C@](C(O)=O)(C)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@]1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]4([H])[C@]5([H])C[C@](C(O)=O)(C)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(CC[C@@]2(CC[C@@]3(C([C@@H]2C1)=CC[C@@H]4[C@]5(CC{3}[C@@H](C(C)([C@@H]5CC[C@]43C)C)O)C)C=O){28}C(O)=O)C  SMILES C[C@]5(C)CC[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 [H][C@]12[C@@]({23}C(O)=O)({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@@](C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC2  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 C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H]){11}[CH](O)C=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H]){11}[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H]){11}[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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)C{16}[C@@H](O)[C@@]4({28}CO){22}[C@@H](O){21}[C@@H]5O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C){22}[C@@H](O){21}[C@H](O)[C@@]({28}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4{18}[C@@]5(O)CC(C)(C)C{22}[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]5({29}CO)C{22}[C@H](O)[C@]4(C)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]23C)C4C5  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}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@]1({24}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@]({30}C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  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}CO)5{16}[C@H](O)C[C@](C)4[C@@](C)3C{6}[C@@H](O)[C@@]12[H]  SMILES C[C@]5(C)CC[C@]4({27}C(=O)O)CC[C@]3({28}C(=O)O)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CCC4=C5CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@]1({23}CO){3}[C@@H](O)CC[C@]2(C)[C@@]3([H]){11}[C@H](O)C[C@]4([H])C5=CC(C)(C)CC[C@@]({28}CO)5{16}[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C{12}[C@H](O)[C@@]45[C@]6([H])CC(C)(C)CC[C@@](C(O5)=O)6CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES CC1(C){3}[C@H](O)CC[C@]2(C)C3=CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@H]2C[C@@]1(CO1)C(=O)[C@H](C){6}[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C){12}[C@@H](O)[C@H](C){14}[C@H]2O  SMILES CCCCCCCC/C=C\CCCCCCC{1}CO      SMILES C1C2=C(C=C{3}C(={4}C2O)O)C3=C(O1)C(=O)C4={8}C(C={10}C(C=C4O3)O)O  SMILES O{54}C1=CC=C(C2=C{1}N(O)C(C(C3C(C)CCC(C)O3)={4}C2O)=O)C=C1  SMILES C[C@H]({26}[C@H](O)O1)CC[C@@H]1[C@@H](C)[C@H]2CC[C@@]3([H])[C@]4([H])CC([C@@]5([H])C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)=O  SMILES O{3}[C@H](C=C1)[C@H](C)OC1=O  SMILES C/C(C)=C\CC1={7}C(C=CC(C=C2)=C1OC2=O)O      SMILES O=C(O){4}[C@H](O)[C@@H](O)[C@H](O)CO  SMILES CCC/C=C\CC1C(C=CC1=O)CCCCCCC{1}C(O)=O  SMILES O{3}CCNC(=O){1}O  SMILES O=C1OC2=CC3=C(C[C@@H]({54}C(O)(C){55}CO)O3)C=C2C=C1    SMILES COC1=CC=C({7}C(O)=O)C=C1  SMILES O{9}C/C=C/c1cc{4}c(O)cc1  SMILES C{1}C1(O)C=CC(C(C)C)C{2}C1O  SMILES C[C@]12CCC3C(CC=C4[C@]3({23}CO)CC{3}[C@H](O)C4){14}[C@@]1(O)CCC2C5=CC(OC5)=O    SMILES C[C@]12C{4}[C@]3(O)[C@@H]4C{1}[C@@]1(O)[C@]4(COC(C5=CC=CC=C5)=O)[C@@H](O3)O2  SMILES O=C1C=C(C2=CC=C(OC)C=C2)OC3=C1{5}C(O)=C(OC){7}C(O)=C3  SMILES CC(C)[C@H]1{20}[C@H](O){19}[C@H](O)[C@@H]4[C@]1(C)CC[C@]5(C)[C@H]/3CC[C@H]2[C@](C)(C){3}[C@@H](O){2}[C@H](O)C[C@]2(C)C3=C\C[C@@]45C  SMILES [H][C@@]12C(C{5}[C@H](O)C2)=C{1}[C@@](O)([C@H](CCCCCCC)/C=C\C(C)=C/[C@]31[H])C3=O  SMILES [H][C@]12C(C{5}[C@H](O)C2)=C{1}[C@](O)([C@@H](CCCCCCC)/C=C\C(C)=C/[C@@]31[H])C3=O  SMILES CCCCCCCC{7}C(O)CCCCCC  SMILES C[C@@H]({17}[C@@]1(O)[C@@H](O{23}[C@H]2O)C[C@@]3([C@]1(C)CCC4=C3CC[C@H]5C(C)({3}[C@H](CC[C@]45C)O)C)C)[C@H]2/C=C(C)/C(OC)=O  SMILES C[C@@H]({17}[C@@]1(O)[C@@H](O{23}[C@H]2O)C[C@@]3([C@]1(C)CCC4=C3CC[C@H]5[C@](C)({3}[C@H](CC[C@]45C)O){31}CO)C)[C@H]2/C=C(C)/C(OC)=O  SMILES C[C@@H]1CC[C@]2(C)CC[C@]3(C)C([C@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)C5(C)C  SMILES C/C(C)=C\CC/C(C)=C/CCC(C#CC1=C{4}C(O)=CC={1}C1O)=C  SMILES C/C({61}C(O)=O)=C\CC/C(C)=C/CCC(C#CC1=C{4}C(O)=CC={1}C1O)=C  SMILES C/C(C)=C/CCC(C#CC1=C{4}C(O)=CC={1}C1O)=C    SMILES CSC(=O){30}C(O)C67O[C@@H]([C@@H](C)C1CCC2C5C(CC[C@]12C)[C@@]3(C)CC{3}[C@H](O)C{5}[C@]3(O)[C@@H]4O[C@H]45)C[C@@](C)(O6)C(C)(C)O7  SMILES C[C@H]({21}[C@H](O)C{23}[C@@](C)(O){25}C(C)(C)O)C1CCC2C5/C(=C\C[C@]12C)C(C)C3(CCC(=O)O3)[C@H]4O[C@@H]45    SMILES C[C@@]5(C)CC(=O)[C@]4(C)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES CCC{31}(O)C(C)CCCCC{25}(O)CC{23}(O)CCCCCCCCCCCCCCCCc1cc{1}c(O)cc1    SMILES O{8}CC{7}(O)C1=CC=C(O)C=C1    SMILES C{9}[C@@H](O)/C=C/[C@@]12[C@@](C{3}[C@@H](O)CC2(C)C)(C)O1    SMILES CC(=O)c1{2}c(O)c{4}c(O)c{6}c1O  SMILES CCCC(=O)c1c(O)c{4}c(O)cc1O    SMILES O=CC1=C(C)C{4}C(O)CC1(C)C  SMILES C{16}[C@@]1(O)C[C@@]23CC{5}[C@@]4(O)[C@@H](C([C@@H]2CC[C@@H]1C3)=C)C{3}[C@H](O)C4(C)C  SMILES C{16}[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2C(C4=C(C(C)(C){3}[C@@H](O)C4)C=C3)=C  SMILES C=C(C)[C@@H]3CC/C1=C(CC[C@]2(C)[C@@H]([C@@H](CC/C=C(C)/C){21}C(=O)O)CC[C@@]12C)\[C@@]3(C)CC{3}C(=O)O  SMILES O=C(C1=CC2=C(C(C(C3=CNC4=C3C=CC=C4)=O)=N1)NC5=C2C=CC=C5){3}O      SMILES C{14}[C@H](O)C1=C[C@]2(OC1=O)C=C[C@H]3[C@@H]2{1}[C@H](O)OC=C3{12}C(O)=O  SMILES COC1=CC({6}[C@@H](O)[C@@H]2[C@@H](CC3=CC4=C(OCO4)C=C3)COC2=O)=CC(OC)=C1OC  SMILES CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O      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 CC(O)C(N/C1={1}C(O)/C(=N/CC(=O)O)CC(O)({7}CO)C1)C(=O)O  SMILES O{5}C({4}C(O){3}C(O)=C1C(C2={53}C(O){54}C(O){55}C(O)=C(C(/C=C/C3=CC={63}C(O)C=C3)=O)C2=O){17}C(O)=O)=C(C(/C=C/C4=CC={13}C(O)C=C4)=O)C1=O  SMILES OC[C@H](C)O{1}[C@H](CO)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 C{20}[C@H](O){17}[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES C{20}[C@@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES O{3}[C@H](C1)CCC2(C)C1=CC(C3C2CCC4(C){14}[C@]3(O)CC[C@H]4C(C)=O)=O  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 O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4C[C@@](C)({29}CO)CC5)C1(C)C      SMILES O{3}C{2}C(O){1}C(O)O  SMILES C{2}C(C)({52}O)O                SMILES O=C(C(C)C(O)/C=C/CC(O)C1CCC(C)C(CC2(O)C(O)C(O)CC3O2)O1)OC(CC(CCCCC(C)C(O)C(C)CCC(O)C(C){47}C(C)O)O)C(/C=C/C=C/C(O)C(C)C(O)CC(O)C{21}C(O)C3C)C      SMILES C/C2=C/{7}[C@]1(O)C[C@@H](C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3  SMILES [H][C@@]13CC(C)(C)C(=O)[C@]1([H])[C@@]/2(C)CCC2=C({12}CO)\{5}[C@H]3O  SMILES O{6}C(C=C1)={1}CC(OC/2=O)=C1C2=C\C3=CC={54}C(O)C=C3  SMILES C[C@H]1[C@H]2{1}[C@H](O)OC=C(C(OC)=O){5}[C@@]2(O){6}[C@H](O){7}[C@@H]1O  SMILES C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c(=O)c4CN3C(=O)C2=CO{21}[C@H]1O  SMILES CC1={8}C(O)C(C=NC=C2)=C2C=C1OC  SMILES NC(=O)c1ccc{1}[nH+]c1  SMILES CC1=NC=C(C(={7}C1O)CN){3}CO  SMILES CC([C@@H]1CC[C@@]2({28}C(O)=O)[C@H]1[C@H]3CC[C@@H]4[C@@]5(C)C{2}[C@@H](O){3}[C@H](O)C(C)(C)[C@@H]5{6}[C@H](O)C[C@@]4(C)[C@]3(C)CC2)=C  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)C{6}[C@@H](O)[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({23}CO)C  SMILES CC1=C(C)[C@H]2C3=CC[C@H]4[C@](C{6}[C@@H](O)[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({24}CO)C)(C)[C@]3(C)CC[C@@]2({28}C(O)=O)CC1  SMILES C[C@@]1({24}CO){3}[C@@H](O){2}[C@H](O)C[C@@]2(C)[C@H]1{6}[C@H](O)C[C@]3(C)[C@@H]2CC=C([C@@H]45)[C@@]3(C)CC[C@@]4({28}C(O)=O)CC[C@@H](C)C5=C  SMILES C[C@@]1({24}CO){3}[C@@H](O){2}[C@H](O)C[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]45)[C@@]3(C)CC[C@@]4({28}C(O)=O)CC[C@@H](C)C5=C  SMILES C[C@@]1({24}CO){3}[C@@H](O){2}[C@H](O)C[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CCC4=C5[C@](CC[C@]43C)({28}C(O)=O)CCC(C)(C)C5    SMILES COC1=C{3}C(O)=CC(C(C2=C3{8}C(O)=CC({11}CO)=C2)=O)=C1C3=O  SMILES C[C@@H]2Cc1c(O){6}c(O)cc(O)c1C(=O)O2  SMILES OC{2}[C@H](O)C  SMILES OC(O)[C@H]1O[C@H](O)[C@H](O){1}[C@@H](O)[C@H]1O  SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}CO)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5({28}C(O)=O)[C@H]4{19}[C@](C)(O)C(CC5)=C  SMILES    SMILES OCC(N=C1C(N2)=O)C{8}NC1=NC2=O  SMILES O=C1CC{4}[C@@H](O)c2cccc(O)c12                    SMILES CC1C{8}[C@](C)(O)C2{1}[C@H](O)O/C=C\{5}[C@@]12O  SMILES CC[C@@H]({20}[C@@H](CCCCCCC/C=C/C=C/CCC1=C(CC2={51}C(C=C(OC2=O)C)O){3}C(O)=C{1}C(O)=C1)O)C    SMILES C/C(C)=C\C\C=C(C)\C3CC[C@@]4(C)C2C{6}[C@H](O)C1C(CC{3}[C@H](O)[C@]1(C)C)C2C{12}[C@@H](O)C34  SMILES C[C@@H]1{3}[C@@H](O){2}[C@H](O)CC2=C1C[C@H](C(C)=C)CC2  SMILES COC1=CC=C([C@]23[C@H](C4=CC=CC=C4)C{1}[C@@H](O){208}[C@@]2(O)C5=C(C=C(OC)C=C5OC)O3)C=C1  SMILES CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H]({4}[OH])[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(=O)O  SMILES CCC(CC(CC({13}C(O)C(/C=C({9}C(O)C(/C=C({5}C(O)C(/C=C({1}C(O)=O)\C)C)\C)C)\C)C)C)C)C  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@]5({28}CO){16}[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])C1(C)C  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@@]5({24}CO)C  SMILES C[C@H]4CC(=O)c2c(ccc3c(=O)c1{8}c(O)cccc1c(=O)c23)[C@@H]4O  SMILES {1}SN=O  SMILES CC([C@@H](CC1)CC=C1{7}C(O)=O)=C  SMILES CC(C/C=C/C(C)=C/C(CC(C)CC)C){14}C(C(/C=C(C)/C=C/{8}C(O)C(C)(C)c1oc(=O){3}c{4}c(O)c1)C)O    SMILES C[C@@]12C{16}[C@@H]([C@]3({28}CO)C(CC(C)(CC3)C)=C1C=C[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC{3}[C@@H]([C@@]5(C){23}CO)O)[H])[H])O    SMILES O=C1CC/C=C\C1(O)C(=O)OCc2cccc{1}c2O  SMILES C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@@H]5[C@H]4CC[C@H]6[C@]5(C)C{2}[C@H](O){3}[C@H](O)C6)O2  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}C=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4CC(C)(C)C{22}[C@H]5O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@H](O)[C@]6(CO5)[C@H]4C[C@@](C)({29}C(O)=O)CC6)[C@@]1({23}CO)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@H](O)[C@]6(CO5)[C@H]4C[C@@]({30}CO)({29}C(O)=O)CC6)[C@@]1({23}CO)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C{16}[C@H](O)[C@]6(CO5)[C@H]4C[C@@](C)({29}CO)CC6)[C@@]1({23}CO)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC4=C5C[C@](C)({31}CO)CC[C@]5({29}CO){16}[C@H](O)C[C@]43C)[C@@]1({23}CO)C  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC4=C5C[C@@]({29}CO)({30}C(O)=O)CC[C@]5(C){16}[C@H](O)C[C@]43C)[C@@]1({23}CO)C      SMILES Cc1c{8}c(O)c2c(c1){10}[C@H](O)c1c{3}c(O)c{1}c(O)c1C2=O  SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)C(C[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC{3}[C@H](O)C6)=O  SMILES C[C@H]1[C@H]2[C@@H](O[C@]13CCC(C)(C)CO3)C[C@@H]4[C@]2(C)C(C[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC{3}[C@H](O)C6)=O  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H]){5}[C@H](O){6}[C@H](O){7}[C@]2(O)C)OC  SMILES C=C({9}CO)[C@H]1CC[C@H](C)CC1=O  SMILES C[C@H]1CC[C@H](C(C)(O){9}CO)C(=O)C1  SMILES CC(=O)O[C@@H]4C[C@]3(O)[C@H](CC[C@]2(C)[C@@H](c1ccc(=O)oc1)CC[C@@]23O)[C@@]5(C)CC{1}[C@H](O)C=C45  SMILES C/C2=C/[C@H]1O[C@@H]3{3}[C@H](O){4}[C@@H](O)[C@](C)([C@@]1({15}CO)CC2)[C@@]34CO4  SMILES C[C@H]1[C@@H]2C{5}[C@@H](O)C([C@@H]3CCC([C@@H]3[C@H]2OC1=O)=C)=C  SMILES O[C@H]1[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]1O  SMILES C=C[C@@H]1[C@@H]2C{3}C(O)OC(C2=CO{6}[C@H]1O)=O  SMILES O=C(C1=CO{1}[C@@H](O)[C@H](C=C)[C@@H]1CC=O)OC  SMILES O{5}C1=CC=CC2=C1C(C3=C(C=C({11}C(O)=O)C={4}C3O)[C@@H]2[C@@H]4C5=C(C(C6=C4C=C({61}C(O)=O)C={54}C6O)=O){55}C(O)=CC=C5)=O  SMILES O{5}C1=CC=CC2=C1C(C3=C(C=C({11}C(O)=O)C={4}C3O)[C@@H]2[C@H]4C5=C(C(C6=C4C=C({61}C(O)=O)C={54}C6O)=O){55}C(O)=CC=C5)=O  SMILES CC1=C({10}CO)C2=C(C(O1)=O)C(O)=CC(O)=C2    SMILES [H][C@]1(O[C@@]2(OC[C@H](C)C{23}[C@@H]2O)[C@H]3C)C{14}[C@@]4(O)[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[C@@H]1[C@@H]2C[C@H]3C4=C(C5=CC=CC=C5N4)C[C@@H]({24}C(O)=O)N3CC2=CO{19}[C@H]1O  SMILES COc1cc(/C=C/{9}C(=O)O)cc(OC)c1O    SMILES C/C(=C/{1}CO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCCC(C)CCCC(C)CCCC(C)CCCC(C)C  SMILES C/C(=C/{1}CO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)\CCCC(C)CCCC(C)CCCC(C)CCCC(C)C  SMILES C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)\C(O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C=C(C)/C=C/{29}C(O)C(C)(C)O  SMILES C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\{1}CO  SMILES C/C(C{11}CO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O  SMILES C/C=C(C)/C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1c{3}c(O){4}c(O){5}c(O)n1  SMILES C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]3CCC4C2{7}[C@H](O)C/C1=C/C(=O)CC[C@]1(C)C2CC[C@]34C  SMILES C=C1O[C@H](CC)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C){3}[C@H](O)[C@H]1C  SMILES C=C1O[C@H]([C@@H](C)O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C){3}[C@H](O)[C@H]1C  SMILES C=Cc1cc(OC)c2c(c1)c(=O)oc4c2cc(OC)c3c(O)cc{4}c(O)c34  SMILES CC(C(N){1}C(=O)O)C(O)c1cc(Br)c(O)c(Br)n1  SMILES CC(C(N){1}C(=O)O)C(O)c1ccc(O)c(Br)n1  SMILES CC(C)CCCC/C=C/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]9C(=O)N[C@H](c1ccc(O)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C[C@@H]4C/N=C(N)\N4)C(=O)N[C@@H](c5cc{1}c(O)cc5)C(=O)N[C@H](CO)C(=O)N[C@@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)NCC(=O)N[C@@H](C[C@@H]7C/N=C(N)\N7)C(=O)N[C@H](C)C(=O)N[C@@H](c8ccc(O)cc8)C(=O)O[C@@H]9C  SMILES CC1(C)OC(=O)[C@]23CC[C@H]1[C@@H]2CC[C@]6(C)[C@@H]3CC[C@@H]5[C@@]4(C)CC{3}[C@H](O)[C@@](C)(C)[C@@H]4CC[C@]56C  SMILES CC1=C(C(C)(C{3}[C@@H](C1)O)C)CC{9}C(O)C  SMILES CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=N[C@@H](C3=NC(C(NCCCC/N=C(N)/N)=O)=CS3)CS2)=O)[C@H](O)C)=O)C)C)=O){1}[C@@H](O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N  SMILES Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)NC(C(=O)NC(O)Cc3nc(c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs3)C(C)O){1}[C@@H](O)c4cnc[nH]4  SMILES Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)NC(C(=O)N{2}C(O)Cc3nc(c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs3)C(C)O){1}[C@@H](O)c4cnc[nH]4  SMILES Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)NC(C(=O)NCCc3nc(c2nc(C(=O)NCCC[S+](C)C)cs2)cs3)C(C)O){1}[C@@H](O)c4cnc[nH]4  SMILES Cc1cc(=O)[nH]c2{10}c(O)c3c(cc12)c(C)cc(=O)n3C  SMILES CC1COC({2}C(O)CO)O1  SMILES CC2(O)CC(=O)[C@]1(O)c4c(/C=C\[C@]1(O)C2)c(=O)c3c(O){9}cccc3c4=O  SMILES CC3(C)O[C@H]2OC({1}CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3  SMILES CC4(O)C(=O)c3c(O)c2c(=O)c1c{2}c(O)cc(O)c1c(=O)c2c(O)c3{7}C(O){8}C4O  SMILES CC4(O)C(=O)c3cc2c(=O)c1c{2}c(O)cc(O)c1c(=O)c2c(O)c3{7}C(O){8}C4O  SMILES CC4(O)C(O)c3cc2c(=O)c1c{2}c(O)cc(O)c1c(=O)c2c(O)c3{7}C(O){8}C4O  SMILES Cc4cc(O)c3c(ccc2c(=O)c1c(O){9}cccc1c(=O)c23)c4  SMILES CCC(CC(/C=C({11}[C@H](O)[C@H](/C=C([C@@H](O)[C@H](/C=C([C@H](O)[C@H](/C=C({1}C(O)=O)\C)C)\C)C)\C)C)\C)C)C  SMILES CCC1/C=C(C)/C(O)C/C=C\C=C({20}CO)\C(=O)OC(C(C)O)C/C=C(C)/C=C(C)/{11}C1O  SMILES CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)ccc(O)c1c(=O)c2cc3{10}[C@H]4O  SMILES CCC4(O)C{7}[C@H](O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3[C@H]4O  SMILES CCC4(O)C{7}[C@H](O)c3cc2c(=O)c1c(O)ccc(O)c1c(=O)c2cc3{10}[C@H]4O  SMILES CCCCCCCCC/C=C/CCC{4}C(O){3}C(O){2}C(N){1}CO  SMILES CCCCCCCCC/C=C\CCC{4}C(O){3}C(O){2}C(N){1}CO  SMILES CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC){1}C(=O)O  SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)/C=C(C)/C(=O){1}O  SMILES CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O){3}[C@@H](N)C{1}C  SMILES CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O){3}[C@@H](N)C{1}CF  SMILES CCCCCCCCCCCC{1}CO  SMILES CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC[C@@H]4[C@]3(C)CC{3}[C@H](O)C4)C  SMILES CC[C@@H](C)[C@@H](O)[C@@H]1O[C@H]1C[C@H](C)/C=C/C=C(C)\c2cc(O)c4c(c2)oc3ccc(CC[C@@H](C){13}CO)c(O)c34  SMILES CC[C@H]1/C=C(C)\[C@@H](O)C/C=C/C=C({3}CO)\C(=O)O[C@H]([C@@H](C)O)C/C=C(C)\C=C(C)/{12}[C@@H]1O  SMILES CC[C@H]1CCC{17}[C@H](O)[C@@H](C)C(C2=C[C@H]3[C@@H]4C{9}[C@H](O)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(O1)=O)=O  SMILES CC[C@H]1CCC{17}[C@H](O)[C@@H](C)C(C2=C[C@H]3[C@@H]4C{9}[C@H](O)C[C@H]4C=C[C@H]3[C@@H]2CC(O1)=O)=O  SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C){5}[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C  SMILES CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C){5}[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O  SMILES CN1C(=O)C[C@@](C)(O)C1{6}C(N)=O  SMILES COC(OC)[C@]5(O)O[C@H]4[C@@H](O)c3c(C)cc2{10}c(O)c1c(C(=O)[C@@H](O)C{4}[C@@H]1O)c(O)c2c3O{13}[C@@]4(O)[C@]5(O)CO  SMILES COC(OC)[C@]56O[C@H]4c3c(C)cc2{10}c(O)c1c(C(=O)[C@@H](O)C{4}[C@@H]1O)c(O)c2c3O{13}[C@](O)([C@@H]4O5)[C@@]6(O)Cn8cnc7nc(N)[nH]c(=O)c78  SMILES COC(OC)[C@]56O[C@H]4c3c(C)cc2{10}c(O)c1c(C(=O)[C@@H](O)C{4}[C@@H]1O)c(O)c2c3O{13}[C@](O)([C@H]4O5)[C@@]6(O)CO  SMILES COc1cccc4c1C(=O)c3ccc2cc(C)c{1}c(O)c2c3C4O  SMILES COc3cc(C)cc4c(=O)oc2c(cc(OC)c1c(O)cc{4}c(O)c12)c34  SMILES COc3cc(CO)cc4c(=O)oc2c(cc(OC)c1c(O)cc{4}c(O)c12)c34  SMILES COc3cc2c(oc(=O)c1cc([C@H](C)O)cc(OC)c12)c4{4}c(O)ccc(O)c34  SMILES COc3cccc4c(=O)c2c(ccc1cc(C)c{1}c(O)c12)c(=O)c34  SMILES COc3cccc4c(=O)c2c(ccc1cc(C){2}c(O)c(O)c12)c(=O)c34  SMILES CS/C3=C/c2c(c(=O)c1cc{9}cc(O)c1c2=O)[C@@]4(O)C(=O)/C=C(C)\C[C@@]34O  SMILES C[C@@H]([C@H]1{16}[C@@H](O)C[C@]2(C)[C@]1(C)C{11}[C@@H](O)[C@]34[C@H]2CC[C@@H]5[C@@]3(CC{3}[C@H](O)C5(C)C)C4)CCC(C(C)C)=O  SMILES C[C@@H]1C/C=C/C=C/C=C/C=C/{15}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C  SMILES C[C@@H]1C/C=C/C=C/C=C/C=C/{15}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O  SMILES C[C@@H]2C/C=C/C=C/C=C/C=C/{15}[C@H](O)C[C@@H]3O[C@](O)(C[C@@H](O)C[C@H]1O[C@H]1/C=C/C(=O)O2)C[C@H](O)[C@H]3C(=O)O  SMILES C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O){35}CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]45C  SMILES C[C@H]({30}[C@@H](O){31}[C@@H](O){32}[C@@H](O){33}[C@@H](O){34}[C@@H](O){35}CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]45C  SMILES C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O  SMILES C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/{19}[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O  SMILES C[C@H]1CC[C@@H]({11}[C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3  SMILES C{31}C(O)C(C)CCCCC{25}(O)C{23}C(O)CCCCCCCCCCCCCCCCc1cc{1}c(O)cc1  SMILES C{3}[C@]2(O)CC(=O)[C@@]1(O)c4c(/C=C\[C@@]1(O)C2)c(=O)c3c(O){9}cccc3c4=O  SMILES N#CCc3cc(Cl)c2/C=C\1/C=C\[C@H](O){4}[C@]1(O)c2c3  SMILES NC(=O)CCC(=O)NCCN(CCN{1}C(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CO)C(=O)CCCCS(=O)C{3}CO)C(=O)CCCCS(=O)C{14}CO)C(=O)CCCCS(=O)C{25}CO)C(=O)CCCCS(=O)C{36}CO)C(=O)CCCCS(=O)C{46}CO  SMILES O1C(CO)COC1{2}C(O)CO  SMILES O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO  SMILES O=c(c(c1cccc{52}c1O)co2)c3c2cc{6}c(O){5}c3O  SMILES O=C(O)C(CCC/N=C/2CC(O)({7}CO)C/C(NCCCC(N/C1={14}C(O)/C(=O)CC(O)(CO)C1)C(=O)O)={1}C2/O)N/C3={26}C(O)/C(=O)CC(O)(CO)C3  SMILES O=C(O)C(O){3}C(O)O  SMILES O=C(O){2}[C@@](O)(O){3}C(O)O  SMILES O=C1C(O)=C(C({1}C)O1)O  SMILES O=C1CC(C2=CC={54}C(O){53}C(O)=C2)OC3=C1{5}C(O)=C{7}C(O)=C3  SMILES O=c2c(c1cccc{52}c1O)coc3cc{1}c(O)c(O)c23  SMILES O={11}C(C1=CO{1}[C@H](O)[C@@]2([H])[C@]1([H])C(C[C@@H]2C)=O)O  SMILES OCC(NC([C@H]([C@H]1O)O)=O)[C@@H]1O  SMILES OCC(NC({2}[C@H]([C@H]1O)O)=O)[C@@H]1O  SMILES OCC(SC[C@H]([C@H]1O)O)[C@@H]1O  SMILES OCC(SC{2}[C@H]([C@H]1O)O)[C@@H]1O  SMILES O[C@@]1(C(O)=O)C[C@@H](O){4}[C@@H](O)[C@@H](O)C1  SMILES O[C@H]1{1}[C](O)[C@H](C[C@H]({2}[C]1O)N)N  SMILES O{1}S(O)=O  SMILES O{2}C1(C(C)=O)C={3}CCO1  SMILES O{3}C1=CC(/C=C/{9}C(O)=O)=CC(OC)=C1  SMILES O{54}C1={55}C(O)C=C(C2=CC(C3=C{6}C(O)={7}C(O)C=C3O2)=O){52}C(O)=C1  SMILES O{7}[C@H]1C[C@@](C)(O)[C@H]({16}C(O)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12  SMILES {11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O  SMILES {1}OC1C(CO)OC(CO)OC1  SMILES {2}OC(CO)C1OC(CO)CO1  SMILES O=C1OC({5}CO)/C(O[Na])=C1/O  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 CC1CC[C@@]6(NC1)OC5CC4C3C/C=C\2C{6}[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  SMILES [H][C@]12C{3}[C@@H](O)CC[C@]1(C)[C@@]3([H])C{12}[C@@H](O)[C@]4(C)[C@]5([H])[C@@]([H])(O[C@@]6(NC[C@H]({27}CO)CC6)[C@@H]5C)C[C@@]4([H])[C@]3([H])CC2  SMILES [H][C@]12C{3}[C@@H](O)CC[C@]1(C)[C@@]3([H])C{12}[C@@H](O)[C@]4(C)[C@]5([H])[C@@]([H])(O[C@@]6(NC[C@H](C)CC6)[C@@H]5C)C[C@@]4([H])[C@]3([H])CC2  SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@H]4C[C@@](C=O)2[C@]({13}[C@](O)=O)3/C(C4=O)=C(C)\C  SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@H]4C[C@@](C=O)2[C@]({13}[C@](O)=O)3/C(C4=O)=C\CC  SMILES O=C1OCC2=C1{1}C(O)=C3{6}C(O)=C{8}C(O)=CC3=C2  SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@H]1O)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC{3}[C@H](O)[C@@]5({24}CO)C  SMILES O{9}C1=CC=C({7}C(O)=C1)C2=CC([C@H](O2)CC3=CC={54}C(C=C3)O)=O  SMILES [H][C@]1(O[C@@]2(OCC(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 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C{14}C4(O)[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES [H][C@]1(O[C@@]2(OCC(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=C5C4C(CC3C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)O[C@]56CC[C@@H](C)CO6  SMILES C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C{3}[C@@H](O){2}[C@H](O){1}[C@@H](O)[C@]5(C)[C@H]4C{12}[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C  SMILES C/C2=C({11}CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1CC2  SMILES C/C2=C({11}CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1{1}[C@@H](O)C2  SMILES C/C2=C({11}CO)/[C@@]1(C)CCC[C@](C)({12}CO)[C@@H]1CC2  SMILES C/C2=C({11}CO)/[C@@]1(C)CCC[C@](C)({12}CO)[C@@H]1C{2}[C@H]2O  SMILES C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C{2}[C@H]({3}[C@@H]([C@@]5(C){23}CO)O)O)C)C)[C@@H]2C1)C){28}C(=O)O){29}CO  SMILES C[C@@H]1CC[C@@H]2[C@@](CC{3}[C@@H](O)C2(C)C)(C)[C@@]13CC4={52}C(O)C=C({57}CO)C(C=O)=C4O3  SMILES C[C@@H]1CC[C@@H]2[C@@](C{2}[C@@H](O){3}[C@@H](O)C2(C)C)(C)[C@@]13CC4={52}C(O)C=C({57}CO)C(C=O)=C4O3  SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@H]1O)=CC[C@H]4[C@@]3(C)C{6}[C@@H](O)[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({23}CO)C  SMILES CN1CCC2=CC3=C(OCO3)C4=C2[C@H]1CC5=C4C=C{9}C(O)=C5OC  SMILES CC[C@H](CC[C@@H](C)[C@H]3CCC4C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C  SMILES CC[C@@H](C(C)C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C  SMILES CC1(C2C(C)CCC(C{29}CO)C(C)C)C(CC2)C(CC=C3C4(C)CC{3}C(O)C3)C4CC1  SMILES CC[C@@H](C(C)C)CC[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 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C  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 O{5}C1=CC(/C=C/C2=CC={54}C(O)C=C2)={2}C(O){3}C(O)=C1  SMILES O{1}[C@@H]1[C@@]2([H]){5}[C@@]({6}[C@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1  SMILES C=C1{7}[C@@H](O)C{5}[C@@]2(O)C1{1}[C@H](O)OC=C2{10}C(O)=O  SMILES OC1={2}CC(O)=CC(CC/C=C/C=C/CCC)=C1C(OC2=CC(CC/C=C/C=C/CCC)=C(C(O)=O)C(O)=C2)=O  SMILES C[S+](C)C{1}CO  SMILES CC(C(CC[C@@H]({21}C(O)=O)[C@H]1C{15}[C@H](O)[C@]2(C)[C@]1(C)CCC3=C2CC[C@@H]4[C@]3(C)CC{3}[C@H](O)C4(C)C)=C)C  SMILES O=S(O){1}O    SMILES C/C1=C\[C@@H]2[C@H](C(C(O2)=O)=C)CC/C({14}C(O)=O)=C/CC1  SMILES C[C@H]({19}[C@@H](O){20}[C@H](O)[C@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC([C@@H]4[C@]3(C)CC{3}[C@H](O)C4)=O                      SMILES O=C(C1={52}C(O){53}C(O)={54}C{55}C(O)={56}C1O)C2=C{3}C(O)=CC=C2  SMILES O=C1C(C(/C=C/C(C)=C/[C@H](C)CC)=O)=C(O)C(C2=CC=C(O)C=C2)=CN1{1}O  SMILES CC(C1={2}C(O)N=C(C(C2=CC={54}C(O)C=C2)=O)C(OC)=N1)C  SMILES CC(C1=CC(Br)={1}C(C(Br)=C1)O)(C2=CC(Br)={51}C(C(Br)=C2)O)C  SMILES CC(C1=CC(Cl)={1}C(C(Cl)=C1)O)(C2=CC(Cl)={51}C(C(Cl)=C2)O)C  SMILES CCCCCCCCCCCC{2}C(O)C  SMILES CCCCCCCCCCCC{2}[C@@H](O)C  SMILES O{1}CCCCCCCCCCCCC{14}CO  SMILES C{13}C(O)CCCCCCCCCC{2}C(O)C  SMILES O{51}CC1OCC[C@H](C)CCCC2CCC([C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@H](CCC[C@@H](C)CCOCC({1}CO)OCC[C@H](C)CCCC3CCC([C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)C3)C)C2  SMILES O[Si](O)(O){1}O  SMILES C/C1=C/C(=O){5}[C@]2(O)/C=C\O{1}[C@@H](O)C12  SMILES C[C@H]({22}[C@@H](O)C/C=C(C)\C)[C@H]1{16}[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC{3}[C@H](O)[C@]5({29}CO)C)C4  SMILES CN1[C@H](C(=O)N({14}[C@](C1=O)(CC2=C{53}C(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]  SMILES CN1[C@H](C(=O)N({14}[C@](C1=O)(CC2=CC(=CC=C2))O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]      SMILES {2}OP({1}O)(S)=O    SMILES [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@H](O)C3=CC(OC)={4}C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC={54}C(O)C(OC)=C5)OC1  SMILES O{1}[C@@H]1[C@@]2([H])[C@](C{7}[C@H](O)[C@@H]2{8}CO)([H])C=CO1  SMILES Cc1c[nH]c(=O)[nH]c1=O  SMILES C=C(C)C{1}CO      SMILES CC([C@@H]1[C@@H]([C@H]({11}C(C)(O)C)CC2)C3[C@@]12C)=CC3=O    SMILES C/C2=C/1C[C@H]({11}C(C)(C)O)[C@H](C)C[C@H](C)C1CC2=O  SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C([C@@H]2{19}[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C{6}[C@@H](O)[C@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)C5(C)C  SMILES COC1=C(OC)C=CC(C[C@@H]2COC({2}[C@@]2(CC3=CC(OC)={54}C(O)C=C3)O)=O)=C1  SMILES C[C@@]12CCC[C@](C)({19}C(O)=O)[C@H]1CC[C@]34[C@H]2C[C@H]5[C@H]([C@]5(C)C4)C3  SMILES C[C@]1(CC[C@H](O1){7}C(C)(C)O)C=C  SMILES CC1(O[C@](CC{6}[C@@H]1O)(C=C)C)C    SMILES O={9}C(O)/C=C/c1cc{4}c(O)cc1  SMILES C{8}C(C)(O)[C@H]1CC[C@](O)(CO)CC1    SMILES CC(C1=CC={1}C(C(Br)=C1)O)(C2=CC(Br)={51}C(C(Br)=C2)O)C  SMILES C/C2=C/[C@H]1O[C@@H](C{11}C(C)O)C[C@H](C)[C@H]1CC2  SMILES C/C2=C/[C@H]1O[C@H](C{11}C(C)O)C[C@H](C)[C@H]1CC2  SMILES O{15}CC1=CC[C@]2(CC1)[C@@H](C(C)C){2}[C@@H](O)C[C@H]2C  SMILES CC(CC{10}C(O){11}C(C)(O)C)[C@]1([H])CC[C@H]({14}CO)C=C1  SMILES C[C@@H]1C[C@@H]([C@@H]2C3=C(C(C4=CC={54}C(O)C=C4)=CNC3=O)O[C@H]([C@H]2C1)C)C  SMILES O={13}C([C@]12[C@]3({17}CO)C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]1([H])C[C@]3([H]){11}[C@@H](O)[C@@]52[C@@H](C)C5)O  SMILES COC1=C{4}C(O)=C{6}C(O)=C1[C@H]2[C@H]([C@@H](O)C3=CC=CC=C3)O2  SMILES COC1=C([C@H]2[C@H]({9}[C@@H](O)C3=CC=CC=C3)O2){6}C(O)=C{4}C(O)={3}C1O  SMILES COC1=C({6}C(O)=C{4}C(O)={3}C1O){7}[C@@H]({8}[C@@H](O){9}[C@H](C2=CC=CC=C2)O)O  SMILES O{2}/C(C#N)=C(/C=C\C(O)=O)CC(O)=O  SMILES O=C1CC[C@H](C{102}C(O)=O)[C@@H]1C/C=C\C{55}CO  SMILES C{25}[C@]1(O)C(=O)OC2C[C@@]1(C)CC2C6CCC5C4C/C=C\3C{3}[C@@H](O)C{1}[C@@H](O)[C@]3(C)C4CC[C@@]56C  SMILES O={4}C(O)/C1=C/O{1}[C@@H](O)/C(=C\{2}CO)C1CC(=O)OCCc2cc{13}c(O)cc2  SMILES O={9}C(O)/C=C/C1=CC={4}C(O)C={2}C1O  SMILES COC1=CC(C/C=C(C)\C)={1}C(C2=C1OC3=C(C={7}C(C={5}C3O)O)C2=O)O  SMILES COC1=CC(C/C=C(C)\C)={1}C(C2=C1OC3=C(C(C/C=C(C)\C)={7}C(C={5}C3O)O)C2=O)O  SMILES O{11}CCCCCCCCCC{1}CO              SMILES O=C1C[C@](C)(O)C[C@]2(O){12}[C@@]1(O)C(C(C3=CC={9}CC(O)=C3C4=O)=O)=C4[C@H](O)C2    SMILES C/C1=C/CC(C{8}(C)(O){9}CO)CC1  SMILES COC1={4}C(C=CC(=C1)C=O)O  SMILES CC1(CC{17}C2(O)CC[C@@]3(C([C@@H]2C1)=C[C@@H](OC)[C@@H]4[C@]5(CC{3}[C@@H]([C@@]({23}CO)([C@@H]5CC[C@]43C)C)O)C)C)C  SMILES CC6(C)CCC45CC[C@@]3(C)[C@]2(C)CCC1[C@@](C)({28}CO){3}[C@@H](O)CC[C@]1(C)C2/C=C\C3(OC4)C5C6    SMILES C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3{16}[C@@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O  SMILES C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3C(=O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O  SMILES CC(O)C(C(C)C)(O)C1C=C([C@@H]2{16}[C@H](O)C[C@@]3([H])C4=CC[C@@]5([H])C{3}[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)C(O1)=O  SMILES CC(C)[C@@]6([C@H]5OC(=O)[C@H]([C@@H]4CC[C@H]3/C/2=C/C[C@H]1C{3}[C@@H](O)CC[C@]1(C)C2=C\C[C@@]34C){21}[C@H]5O)O[C@H]6C  SMILES CC(C)[C@]([C@@]1(C)OC)(O)[C@@H]2[C@H](O1)[C@@H]([C@@H]3{16}[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)[C@@H](O2)O  SMILES C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(={4}C3O)C(=O)C5=C(C4=O)C={6}C(C={8}C5O)O  SMILES C[C@@H]4C(=O)OC5CC3C2C/C=C\1C{3}C(O)CC[C@]1(C)C2CC[C@]3(C)C45  SMILES O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1  SMILES CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C{7}[C@H](O)[C@]2(O)C)([H])C({11}CO)=CO1)=O  SMILES C[C@]1(C=C)CC[C@H]2C(C=C[C@@H]3[C@]2(C)C{2}[C@@H](O){3}[C@H](O)[C@@]3({19}CO)C)=C1  SMILES C[C@]1(C=C)CC[C@@]2(C)C(C1)=CC[C@@H]3[C@]2(C)C{2}[C@@H](O){3}[C@H](O)[C@@]3({19}CO)C    SMILES C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)CC{3}[C@H](O)[C@]3(C){19}CO  SMILES C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)({19}CO)C(=O)CC[C@]12C)C3  SMILES C[C@]12CC{3}[C@H](O)[C@@]({19}CO)(C)C1C{7}[C@@H](O)C3=C[C@](C=C)(C)CCC32  SMILES C[C@]12C{2}[C@@H](O){3}[C@H](O)[C@@]({19}CO)(C)C1C(C=C3C2CC[C@@]({15}[C@@H](O)CCl)(C)C3)O  SMILES C[C@]12C{2}[C@@H](O){3}[C@H](O)[C@@]({19}CO)(C)C1{6}C(O)=CC3=C[C@](C=C)(C)CCC32  SMILES C=C[C@@]3(C)CC[C@@H]2[C@@]1(C)C{2}[C@@H](O){3}[C@H](O)[C@](C)({19}CO)[C@@H]1{6}[C@@H](O)C(=O)[C@@]2(O)C3  SMILES O=C(C1={5}C(O)C={7}C(O)C(OC)=C1O2)C=C2C3=C(OC){55}C(O)=CC={52}C3O  SMILES N#C{1}[C@]1(O)/C=C\{4}[C@H](O)C1  SMILES C/C=C1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@H](N3{21}[C@@H]\1O)C2[C@H]6OC(C)=O    SMILES O=C/C1=C/[C@H](O)[C@@H](O){1}[C@@H](O)O1  SMILES O=C(C=C(C1=CC=CC=C1)O2)C3=C2C(OC)={7}C(O)C={5}C3O  SMILES CC1=CC2=C(C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O)C(O)=C1  SMILES O{8}C1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O  SMILES C{11}[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C){3}[C@H](O)C[C@]21[H])(O){12}CO  SMILES C{11}[C@@]([C@H](CC{10}[C@]1(O)C)C[C@@]2([H]){4}[C@](C)(O)CC[C@]21[H])(O){12}CO  SMILES C[C@H](C(C)C){23}[C@H](O){22}[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C{6}[C@H](O){5}[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES C[C@H]({25}C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C({6}[C@@H](O){5}[C@@]4(O)C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES C[C@@H]1CCC6(OC1)OC5CC4C3C{6}[C@@H](O)C2C{3}[C@@H](O)C(=O)C[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C  SMILES CC(C/C=C/C(C)=C/C(CC(C)CC)C){14}C(C(/C=C(C)/C=C/{8}C(O)C(C)c1oc(=O){3}c{4}c(O)c1)C)O  SMILES N#C/C=C({4}CO)/{5}CO  SMILES C=C1CC[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C      SMILES C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/C{1}[C@@H](O)CC1(C)C)/C=C/C=C(C)\C=C\C2=C(C)\C{32}[C@@H](O)CC2(C)C    SMILES COc1cc(CCC(C)=O)cc{4}c1O  SMILES C=C(C)C(C)CC6O[C@]15C[C@]4(CO1)C(CCC3[C@@]2(C)CC{3}[C@H](O)[C@](C)(C)C2CC[C@]34C)C5[C@@]6(C)O  SMILES N{5}[C@@H]1{4}[C@@H](O)C{2}[C@](O)({1}C(=O)O)O{6}[C@H]1{7}[C@H](O){8}CO  SMILES CSC[C@H]1O{1}[C@H](O)[C@H](O)[C@H]1O  SMILES O{7}C[C@H]1N[C@H]({1}CO){2}[C@@H](O){3}[C@H](O){4}[C@H]1O  SMILES O=C1C2=C(C={3}C(O)C(C/C=C(C)/C)={1}C2O)OC3=C{6}C(O)=C(OC)C(C/C=C(C)/C)=C31  SMILES C[C@H]1CCC{13}[C@@H](CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)O  SMILES C/C2=C/O{1}[C@@H](O)C3[C@H]1O[C@H]1{6}[C@@H](O)C23  SMILES C[C@]34CC[C@@H]2c1cc{3}c(O)cc1CC[C@H]2[C@@H]3CC[C@@H]4O    SMILES C[C@H]1CCC{13}[C@H](CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)O  SMILES 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	6335	3564	*OC3	methanol
Me			6335	3564	[CH3]O   o 0
LDmanHep	hep*	ald	5976	2260	?11221h1111112	L-glycero-D-manno-heptose
a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp			5803 74 49 32 18	2201 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 2112210 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodoo x112210 2 variants possible; use an icon →   ?oo??oo 2112210 3 variants possible; use an icon →   ?oo??oo x112210 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodoo 1112210
Kdo	oct*	ket	4416	2940	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 96 13 9 4 1	1904 638 203 227 89 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 02011220 3 variants possible; use an icon →   a?do??oo 0x011220 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodoodoo 0x011220 2 variants possible; use an icon →   a?do??oo 02011220 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodoodoo 01011220 2 variants possible; use an icon →   a?do??oo 01011220 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O)   aododooo 0x011220 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aododooo 01011220 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aododooo 02011220
Xyl	pen	ald	4365	2540	?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			3179 656 146 127 73 52 42 32 18 12 9 6 4 3 3 2 1	2071 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 12120 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooood 22120 2 variants possible; use an icon →   ooood 34340 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooood x2120 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooood 21210 3 variants possible; use an icon →   ?oo?? x2120 2 variants possible; use an icon →   ?oo?? 12120 2 variants possible; use an icon →   ooood x4340 4 variants possible; use an icon →   ?oo?? 34340 6 variants possible; use an icon →   ?oo?? x4340 2 variants possible; use an icon →   ooood 44340 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodo 12120 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1   ooood x1210 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodo 22120 2 variants possible; use an icon →   ?oo?? 21210 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooood 11210 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O   Aoooo x2120
GlcA	hex	ald	3690	3232	?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			2846 702 72 24 13 10 8 5 5 3 2	2514 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 121220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooooda 221220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooooda x21220 2 variants possible; use an icon →   ooooda 343440 2 variants possible; use an icon →   ?oo??a 121220 2 variants possible; use an icon →   ooooda 443440 2 variants possible; use an icon →   ooooda x43440 3 variants possible; use an icon →   ?oo??a x21220 4 variants possible; use an icon →   ?oo??a x43440 4 variants possible; use an icon →   ?oo??a 343440 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooooda 112110
Ara	pen	ald	3519	1960	?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? b-?-Ara? a-?-Ara?			1168 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	1078 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 12110 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1   ooodo 21220 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodo 12110 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooodo 11220 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1   ooodo x2110 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1   ooodo x1220 2 variants possible; use an icon →   ooodo x3440 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodo 22110 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   ooood 22110 2 variants possible; use an icon →   ooood x3440 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooood 11220 4 variants possible; use an icon →   ?oo?? x3440 2 variants possible; use an icon →   ?oo?? 12110 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooood 21220 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooood x2110 3 variants possible; use an icon →   ?oo?? x2110 2 variants possible; use an icon →   ooodo 43440 2 variants possible; use an icon →   ooood 43440 2 variants possible; use an icon →   ooood 33440 3 variants possible; use an icon →   ?oo?? x1220 2 variants possible; use an icon →   ooodo 33440 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1   ooood x1220 2 variants possible; use an icon →   ?oo?? 22110 2 variants possible; use an icon →   ?oo?? 21220 4 variants possible; use an icon →   ?oo?? 33440 4 variants possible; use an icon →   ?oo?? 43440
GalN	hex	ald	3345	2526	?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			1633 1492 68 57 29 20 15 7 6 6 5 3 2 1 1	1419 1284 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 221120 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodo 121120 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodo x21120 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O   Anoooo 021120 3 variants possible; use an icon →   ?no??o x21120 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1   onodoo 121120 2 variants possible; use an icon →   onoodo 343340 2 variants possible; use an icon →   ?no??o 221120 6 variants possible; use an icon →   ?no??o x43340 2 variants possible; use an icon →   onoodo 443340 2 variants possible; use an icon →   ?no??o 121120 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1   onodoo 221120 [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O   Anoooo 012210 2 variants possible; use an icon →   onoodo x43340 4 variants possible; use an icon →   ?no??o 343340
Fuc	hex	ald	2576	2024	?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			1616 428 157 74 70 53 44 32 25 22 19 17 5 4 4 2 2 1 1	1191 419 131 59 57 43 40 26 25 18 19 15 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 112210 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodd 121120 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodd 221120 2 variants possible; use an icon →   oooodd 443340 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodd 212210 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodd x12210 4 variants possible; use an icon →   ?oo??d 443340 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodod 221120 3 variants possible; use an icon →   ?oo??d x12210 2 variants possible; use an icon →   ?oo??d 112210 2 variants possible; use an icon →   oooodd x43340 4 variants possible; use an icon →   ?oo??d x43340 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodod 121120 2 variants possible; use an icon →   ?oo??d x21120 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodd x21120 2 variants possible; use an icon →   ?oo??d 212210 2 variants possible; use an icon →   oooodd 343340 2 variants possible; use an icon →   ?oo??d 221120 2 variants possible; use an icon →   ooodod 343340
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 00400000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddd 00200000000000
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			1364 401 110 75 20 9 7 5 4 2	1007 356 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 221120 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooda 121120 2 variants possible; use an icon →   ooooda 443340 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   ooooda x21120 2 variants possible; use an icon →   ooooda x43340 2 variants possible; use an icon →   ?oo??a 221120 2 variants possible; use an icon →   ooooda 343340 4 variants possible; use an icon →   ?oo??a x43340 3 variants possible; use an icon →   ?oo??a x21120 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooda 212210
EtN	nsu*		1991	1504	*1OCCN*222	2-aminoethanol (ethanolamine)
EtN			1991	1504	[CH2](N)[CH2](O)   on 00
Gro	tri	ol	1673	1308	h2h212	glycerol
?-Gro D-Gro L-Gro S-Gro R-Gro			1204 320 105 31 13	964 277 70 20 12	[CH2](O)[CH](O)[CH2](O)   ooo 040 [CH2](O)[C@@H](O)[CH2](O)   ooo 020 [CH2](O)[C@H](O)[CH2](O)   ooo 010 [CH2](O)[C@@H](O)[CH2](O)   ooo 010 [CH2](O)[C@@H](O)[CH2](O)   ooo 020
LIP	nsu*	lip	1248	670	A	superclass: lipid residue
LIP			1248	670	<ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
DDmanHep	hep*	ald	1075	705	?11222h1111112	D-glycero-D-manno-heptose
a-DDmanHepp b-DDmanHepp ?-DDmanHepp ?-DDmanHep?			1031 22 19 3	669 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 2112220 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodoo 1112220 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   oooodoo x112220 3 variants possible; use an icon →   ?oo??oo x112220
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 010 [CH3][C@@H](N)[C](=O)O   and 020 [CH3][CH](N)[C](=O)O   and 040
Subst1	*		780	693	@Subst1	alias: another substituent
putrescine nicotinic acid acacic acid < untitled 0 > (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine 6-hydroxyhexanoic acid 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 cis-cinnamic acid 10-hydroxy-oleuropein aglycon core 3-(3,4-dihydroxyphenyl)-propionic 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 2,4-dinitrophenol 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-methylhexa-2E,4E-dienoic acid 3,4,5-trihydroxysalicylic acid 3-methylcrotonic acid 3S-amino-nonadec-1,2(E)-ene-4S,5R-diol 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-hydroxyhexadec-3-enoic acid 2-methylbut-3-en-2-ol 2-tetradecyl-hexadecanol 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 6-phenyl-1-aminohexane 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 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 neuraminic acid 1,5-lactam 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 trifluoroacetic acid β-D-1-deoxy-amicetose β-hydroxyhastatoside aglycon				28 24 23 20 18 17 17 15 15 12 12 11 11 10 10 9 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 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 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 {2}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO    SMILES {19}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO  SMILES O={2}C(O)CCCC{1}CO    SMILES {6}C(O)CCCC{1}C(=O)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 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 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 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{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 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 {1}C=C{3}[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC  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 CCCCCCCCCCCC/C=C/[C@@H](O){1}C(=O)O  SMILES C{2}C(C=C)(C)O  SMILES O{1}CC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC  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 N{1}CCCCCCc1ccccc1  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 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 O{2}[C@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1    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 O={1}C(O)C(F)(F)F  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	774	353	?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 77 46 31 15 5 2	298 37 32 16 14 3 2	[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd 102220 2 variants possible; use an icon →   odoodd 304440 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1   odoodd 101110 2 variants possible; use an icon →   odoodd 404440 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1   odoodd 201110 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O   Adoood x02220 3 variants possible; use an icon →   ?do??d x02220
Neu	non*	ket	694	524	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?			660 13 9 7 4 1	495 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 020211220 [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 0x0211220 [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 020211220 [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 010211220 2 variants possible; use an icon →   a?don?ooo 0x0211220 [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 010211220
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 112210 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodd 221120 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodd 121120 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onoodd 212210 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1   onoodd x12210 3 variants possible; use an icon →   ?no??d x21120 2 variants possible; use an icon →   ?no??d 221120 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1   onodod 212210 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodd x21120 3 variants possible; use an icon →   ?no??d x12210 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1   onodod 112210 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1   onodod 121120 2 variants possible; use an icon →   onoodd 443340 2 variants possible; use an icon →   ?no??d 121120 2 variants possible; use an icon →   onoodd x43340
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 000000000000
Fru	hex	ket	601	387	h?122h201112	fructose (arabino-hex-2-ulose)
b-D-Fruf a-D-Fruf b-D-Frup ?-D-Fru? ?-D-Fruf b-?-Fruf ?-D-Frup			551 25 9 9 5 1 1	354 24 9 9 5 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)   oooodo 011220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O)   oooodo 021220 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O)   oooood 011220 3 variants possible; use an icon →   o?oo?? 0x1220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O)   oooodo 0x1220 2 variants possible; use an icon →   oooodo 033440 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O)   oooood 0x1220
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 004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddd 002000000000
Pyr	nsu		596	530	*OC^XO*/3CO/6=O/3C003	pyruvic acetal (2-oxopropanoic acid acetal)
?-Pyr S-Pyr R-Pyr			266 170 160	232 162 147	[CH3][C](O)(O)[C](=O)O   aAd 040 [CH3][C](O)(O)[C](=O)O   aAd 010 [CH3][C](O)(O)[C](=O)O   aAd 020
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 00000000000000
S	nsu*		568	317	*OSO*/3=O/3=O	sulfuric acid
S			568	317	[1S](O)(O)(=O)=O   a 0
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 0000000000000000
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 22110 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1   ooond x2110 2 variants possible; use an icon →   ooond x3440 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ooond 12110 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ?oon? 22110 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1   ?oon? 11220 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1   ?oon? x2110 2 variants possible; use an icon →   ?oon? x3440 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ?oon? 12110
myoIno	nsu	ino	506	503	111212111111	myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]. In free form, it is achiral, as Gro. When substituted, DmyoIno = 1D-myoIno (default after 1990), and LmyoIno = 1L-myoIno (default before 1990).
L-myoIno			506	503	[C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooooo 111212
QuiN	hex	ald	502	442	?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			249 120 105 9 9 6 2 2	245 85 97 9 7 6 2 2	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodd 121220 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onoodd 112110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodd 221220 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onoodd 212110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1   onoodd x21220 3 variants possible; use an icon →   ?no??d x21220 2 variants possible; use an icon →   onoodd x43440 2 variants possible; use an icon →   onoodd 343440
3HOBut	nsu	lip	471	407	*1OCCC^XC/5O*3/3=O0213	3-hydroxybutanoic acid
?-3HOBut R-3HOBut S-3HOBut			202 156 113	153 152 103	[CH3][CH](O)[CH2][C](=O)O   adod 0040 [CH3][C@@H](O)[CH2][C](=O)O   adod 0020 [CH3][C@H](O)[CH2][C](=O)O   adod 0010
GalNA	hex	ald	462	344	?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			373 70 11 2 2 2 2	261 69 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 221120 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1   onooda 112210 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onooda 121120 2 variants possible; use an icon →   onooda 443340 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onooda 212210 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onooda x21120 2 variants possible; use an icon →   onooda x43340
Rib-ol	pen	ol	431	364	h222h21112	ribitol
D-Rib-ol ?-Rib-ol			282 149	240 127	[CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O)   ooooo 02220 2 variants possible; use an icon →   ooooo 04440
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 122210 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodd 211120 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd 222210 3 variants possible; use an icon →   ?oo??d x22210 2 variants possible; use an icon →   oooodd 433340 2 variants possible; use an icon →   ?oo??d 122210 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodd 111120 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd x22210 2 variants possible; use an icon →   oooodd 333340 2 variants possible; use an icon →   oooodd x33340 4 variants possible; use an icon →   ?oo??d 433340
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 001020022200010011000000000000
Rib	pen	ald	416	352	?222h11112	ribose
b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribf			290 64 44 5 5 4 2 1 1	235 61 42 5 5 4 1 1 1	[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1   ooodo 12220 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1   ooodo 22220 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   ooood 12220 3 variants possible; use an icon →   ?oo?? x2220 2 variants possible; use an icon →   ooodo 44440 2 variants possible; use an icon →   ooodo 34440 2 variants possible; use an icon →   ooood 34440 2 variants possible; use an icon →   ooodo x4440 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1   ooodo x2220
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 111220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onoodo 211220 2 variants possible; use an icon →   onoodo 333440 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1   onoodo x11220 2 variants possible; use an icon →   onoodo x33440
Oli	hex	ald	388	261	?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			314 39 20 11 2 1 1	211 22 19 11 2 1 1	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   odoodd 101220 2 variants possible; use an icon →   odoodd 303440 [CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd 102110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1   odoodd 201220 3 variants possible; use an icon →   ?do??d x01220 2 variants possible; use an icon →   odoodd 403440 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1   odoodd x01220
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 211220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1   ooondd 111220 [CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1   ooondd 122110 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1   ?oon?d 211220 2 variants possible; use an icon →   ooondd 433440
Subst2	*		347	325	@Subst2	alias: another substituent
spermidine biotine ethyldiamine 2,4,10-trideacetyltaxol A 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 < 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,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (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-amine 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)-2,4-nitrophenyl-L-histidine 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				28 18 15 10 8 7 6 6 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 1 1	SMILES N{1}CCCNCCCCN  SMILES O={1}C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12  SMILES {2}NCC{1}N  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 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 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 CCCCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO  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 N{1}CCCCCCCCC1=CC=CC=C1  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 {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
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 0040000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddd 0020000000
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 0040000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddddd 0020000000000000
Sug		sug	326	295		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 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose anhMan-ol bDRibf derivative (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 3-methyl-4-methylamino-4,6-dideoxy-D-gulose 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 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 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-azido-4,6-dideoxy-glucopyranoside 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-D-galacto-hept-2-ulosonic acid 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid 5-methylthioribose 6-amino-6-deoxygalactose 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-glycero-7-deoxy-D-manno-heptose tricyclic uronic acid unassigned monosaccharide α-homonojirimycin 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 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-deoxy-xylo-hexose 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-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-5-deoxy-D-ribofuranose 5a-carba-β-D-mannose 6-deoxy-4C-(altro-1,3,4,5-tetrahydroxyhexyl)-galactose 6-deoxy-5-C-methyl-β-D-lyxo-hexose 6-deoxy-D-arabino-heptos-4-ulose 6-deoxy-Hepp 6-deoxy-Hex 6-deoxyhomoDMDP 6-thiogalactose 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 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 modified ??GalNA neuraminic alcohol 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 4 4 4 4 4 4 4 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	SMILES OC[C@H]3O[C@]2(OCc1cc(O)cc(O)c12)[C@H](O){3}[C@@H](O){4}[C@@H]3O  SMILES C[C@H]1O{1}[C@@H](O)[C@@H](O){3}C(O)(O){4}[C@@H]1O    SMILES O{1}C1[C@H](N)C(N)=C[C@@H](C(O)=O)O1    SMILES NC1=C[C@@H](C(O)=O)O{1}C(O)[C@H]1N    SMILES N{3}[C@H]1C=C({6}C(O)=O)O{1}[C@@H](O){2}[C@@H]1N    SMILES N{3}[C@H]1C=C({6}C(O)=O)O{1}[C@@H](O){2}[C@H]1N    SMILES N{3}[C@H]1C=C({6}C(O)=O)O{1}[C@H](O){2}[C@@H]1N  SMILES O{1}[CH]1{2}[C@H]({3}[C@H]({4}[C@@H]([C@@H]({6}C({7}CO)O)O1)O)O)O  SMILES C[C@H]1O{1}[C@@H](O)C[C@](C)(N(=O)=O){4}[C@H]1N    SMILES C[As](=O)(C)C[C@H]1O[C@@H](O)[C@H](O){1}[C@@H]1O  SMILES O{1}[C@H]1{2}[C@H]([C@H](C{5}[C@](CO)(O)O1)O)N  SMILES O{4}[C@@H]1[C@@H](C(O)=O)O{1}[C@@H](O)[C@@H]2[C@H]1N=C(C)N2C(C)=O  SMILES O{1}C1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O  SMILES O=C(O){2}[C@@](O1)(O)C[C@H](O){5}[C@@H](N)[C@@H]1[C@H](O)[C@H](O)CC(C)=O  SMILES CSC[C@H]1O{1}[C@H](O)[C@H](O)[C@H]1O  SMILES C{7}C(N)[C@]1(O)C{1}[C@H](O)O[C@H](C)[C@H]1O  SMILES OC[C@H]1O{1}[C@@H](O){2}[C@H](O){3}[C@@H]1O    SMILES OC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O  SMILES O{1}C1{2}[C@H](N){3}[C@@H](N){4}[C@@H](N)[C@@H](C)O1  SMILES C[C@H]1O{1}[C@@H](O)C[C@](C)(N){4}[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{1}[C@@H]1O[C@H]({6}CO){4}[C@H](O)[C@@H](O){2}[C@H]1N  SMILES O=C1[C@H](O){3}[C@H](O)CO1  SMILES CC2([C@H]1CO1)O[C@@]34OC2O[C@@H]3[C@@H](O){1}[C@@H](O)O[C@@H]4{6}CO    SMILES CC1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}CO)O)O)CCCl    SMILES CC1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}CO)O)O)CCO  SMILES N{5}[C@@H]1{4}[C@@H](O)C{2}[C@@](O)({1}C(=O)O)O{6}[C@H]1{7}[C@H](O){8}CO  SMILES C[C@H]1O{1}[C@@H](O)[C@H](O)C(=O)[C@@]1(C)O  SMILES C[C@@H](O1)[C@@H](O)CC{1}C1    SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1  SMILES O{1}[C@@H]1[C@@H]({3}[C@H]([C@@]([C@@H](C)O1)({5}[C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O  SMILES C[C@H]([C@H]({3}[C@H]1N)O)O{1}C(C1)O  SMILES N{3}[C@H]1C=C(C(O)=O)O{1}[C@@H](O){2}[C@H]1N  SMILES N[C@H]1[C@@H](O)O{1}[C@H](O)[C@H]({2}N)[C@H]1O  SMILES C{6}[C@@H](N)[C@@H]1CC[C@@H](N){1}[C@@H](O)O1  SMILES O[C@H]1C([H])={2}C(N)C(O[C@@H]1{6}CO)=O  SMILES O{1}[C@H](O[C@@H](C1)C){2}C({3}[C@H]1O)(O)O  SMILES O{1}[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1{2}S  SMILES C[C@]1(O[C@@]23OC1O[C@@H]2[C@H]({1}[C@H](O[C@@H]3{6}[CH2]O)O)O)[C@H]4CO4  SMILES O{1}[C@H]1{2}[C@H](C{4}[C@H](C(C{7}CO)O1)O)O    SMILES O{7}CC[C@H]({4}[C@H](C1)O)O{1}C(O){2}[C@@H]1O  SMILES O{2}[C@@]1(CO)O[C@H]([C@H](O)CO)[C@@H]([C@H](O)C1)O    SMILES O{2}[C@@]1(CO)O[C@H]([C@H](O){8}CO)[C@@H]([C@H](O)C1)O  SMILES C[C@@H]1C{3}[C@H](O){2}[C@@H](O){1}[C@H](O)O1  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[C@H](O)[C@H](O)CCO  SMILES OCC(C(O){6}C(O)C(O)CO)C(O){2}C(O){1}CO  SMILES CC({7}[C@@H]([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)N)N  SMILES N{5}[C@H]1[C@H](CO)O{2}[C@@](O)(C(O)=O)C[C@@H]1O  SMILES O{8}[C@H]({7}[C@@H]([C@@H]1O{2}[C@@](C(O)=O)(C{4}[C@@H]({5}[C@@H]1N)O)O)O){9}CO  SMILES CSC[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H]1O  SMILES {6}C([C@@H]1[C@@H]([C@@H]([C@H]({1}C(O1)O)O)O)O)N  SMILES [NH3+]C[C@H]1O{1}[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O  SMILES {6}NC[C@H]1O{1}[C@H](O)[C@H](O)[C@@H](O)[C@H]1O  SMILES C[C@H]1O{1}[C@H](O){2}[C@H](N)[C@@H](O)C1(O)O      SMILES O{1}[C@@H]1OC(C=O)=C{3}[C@@H](O){2}[C@@H]1O  SMILES CO[C@H]1/C=C\O[C@H](C){4}[C@H]1O  SMILES O{1}C(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O      SMILES OC[C@H]1O{1}[C@@H](O)[C@H](O)C(O)(O)[C@@H]1O  SMILES C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)O    SMILES C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O  SMILES O{6}[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3{2}[C@H]2O    SMILES O{7}C[C@H]1N[C@H]({1}CO){2}[C@@H](O){3}[C@H](O){4}[C@H]1O  SMILES O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O  SMILES C[C@H](O)[C@@H](O)[C@@H](O){1}CO  SMILES OCC[C@@H](O)[C@@H](O){1}CN  SMILES C[C@@H]1O{1}C(O)[C@H](O)[C@H](O)[C@H]1O  SMILES N#N=N[C@@H]1O[C@H](CO){4}[C@@H](O)[C@H](O)[C@H]1O  SMILES C{2}C(O)C(O)CO  SMILES OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O  SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O  SMILES O{1}C1[C@H](N)C(N)=C[C@@H](C(O)=O)O1  SMILES CC1C(NC(C)=O){3}C(O)C(NC(C)=O){1}C(O)O1    SMILES O{1}[C@@H]1{2}[C@H](N){3}[C@H]([C@@H](N)[C@@H](CO)O1)O  SMILES OCC[C@H]1N[C@@H](O)[C@H](O)[C@H]1O  SMILES O=C([C@@]12OC[C@@H](O)[C@H](O2){4}[C@H](O)C1)O  SMILES O=C1C(N)=C[C@H](O)[C@@H]{6}(CO)O1  SMILES {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(O)[C@@H](O1)[C@H](O)[C@H](O)C{1}[C@@H](O)1    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 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 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 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 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 SC[C@H]1O{1}[C@H](O)[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 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 N{5}[C@@H]1[C@@H](O)C{2}[C@](O)(CO)O[C@H]1[C@H](O)[C@H](O)CO  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
Cho	nsu*		310	234	*OCCNC/5C/5C22?	choline (2-(trimethylammonio)ethanol)
Cho			310	234	C[N+](C)(C)[CH2][CH2]O   odx 000
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 000000xx00
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 12200 2 variants possible; use an icon →   ooodo x4400 [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1   ooodo 11100 2 variants possible; use an icon →   ?oo?o x4400 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1   ooodo 22200 [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1   ?oo?o 11100 2 variants possible; use an icon →   ooodo 34400 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1   ?oo?o 12200
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 000000xx0
NH2	mva*		281	185	*N	ammonia
NH2			281	185	[1NH3]   n 0
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 000000xx0
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 121220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   onondd 221220 2 variants possible; use an icon →   ?non?d x21220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1   onondd x21220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   ?non?d 221220 2 variants possible; use an icon →   onondd 443440
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 004000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddddddd 002000000000000000
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 0000000000000000
Lac	nsu	lip	248	241	*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 88 63	96 87 61	[CH3][C@@H](O)[C](=O)O   aod 020 [CH3][C@H](O)[C](=O)O   aod 010 [CH3][CH](O)[C](=O)O   aod 040
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 0000000000000000
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 121220 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1   oooodd 112110 3 variants possible; use an icon →   ?oo??d x21220 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodd 221220 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodd 212110 2 variants possible; use an icon →   ?oo??d 121220 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodd x21220
Am	mva*		234	218	*OCC/3=N13	acetimidic acid (HO-C(=NH)-CH3)
Am			234	218	[CH3][C](=N)O   ad 00
FucN4N	hex	ald	227	194	?2112m_2*N_4*N111113	2,4-diamino-2,4,6-trideoxygalactose
b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N a-?-Fuc?N4N a-D-Fuc?N4N			112 103 7 3 1 1	95 97 7 3 1 1	[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1   onondd 121120 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   onondd 221120 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1   onondd 212210 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1   onondd 112210 2 variants possible; use an icon →   ?non?d 443340 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   ?non?d 221120
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 0000000
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 111220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1   onnoda 211220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1   onnoda x11220 2 variants possible; use an icon →   onnoda x33440
Fo	mva*		217	162	*OC=O	formic acid
Fo			217	162	[CH](=O)O   a 0
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 121220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ooondd 221220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1   ooondd x21220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ?oon?d 121220 2 variants possible; use an icon →   ooondd 343440 2 variants possible; use an icon →   ooondd x43440 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ?oon?d 221220 2 variants possible; use an icon →   ?oon?d x21220
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 121220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1   nnoodo x21220 2 variants possible; use an icon →   nno??o x21220 2 variants possible; use an icon →   nno??o 121220 4 variants possible; use an icon →   nno??o x43440 4 variants possible; use an icon →   nno??o 343440 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1   nnoodo 221220 2 variants possible; use an icon →   nnoodo x43440
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 221120 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1   oonodd 121120 2 variants possible; use an icon →   oonodd x43340 2 variants possible; use an icon →   oonodd 443340 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1   oonodd 112210 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1   oonodd x21120 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1   oonodd 212210 3 variants possible; use an icon →   ?on??d x21120
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 021220 2 variants possible; use an icon →   onoooo 043440
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 0400 [C](=O)(N)[CH2][C@H](N)[C](=O)O   andN 0100
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 121220 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1   oonodd 221220 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1   oonodd 212110 2 variants possible; use an icon →   ?on??d 121220 2 variants possible; use an icon →   oonodd 343440 3 variants possible; use an icon →   ?on??d x21220 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1   oonodd 112110 2 variants possible; use an icon →   oonodd 443440
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   ? 0
SUG	*	sug	203	118		superclass: any monosaccharide
SUG			203	118	<ANY> xxxxxxxxxx
ANY	*		200	111		superclass: any residue
ANY			200	111	<ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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 00000000
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 000000000000000000
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 x21220 2 variants possible; use an icon →   doo??o x21220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   dooodo x21220 4 variants possible; use an icon →   doo??o x43440 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1   dooodo x21220
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? b-Pse? a-Pse? ?-Psep			94 58 15 8 8 8	90 57 15 6 6 8	[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod 020221110 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod 010221110 2 variants possible; use an icon →   a?don?nod 0x0221110 [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 020221110 [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 010221110 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0221110
CER	nsu*	lip	190	190	@CERAMIDE	superclass: ceramide (N-acylated sphyngoid)
CER			190	190	<ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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 0220 2 variants possible; use an icon →   oooo 0440 [CH2](O)[C@H](O)[C@H](O)[CH2](O)   oooo 0110
GlcN3NA	hex	ald	187	156	?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			170 9 5 2 1	144 9 5 2 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1   onnoda 121220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1   onnoda 221220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1   onnoda x21220 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1   onnoda 212110 2 variants possible; use an icon →   onnoda 343440
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 121220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1   onnodo 221220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1   onnodo x21220 3 variants possible; use an icon →   ?nn??o x21220
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 02111220 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O)   aoooodoo 0x111220 2 variants possible; use an icon →   a?oo??oo 02111220 3 variants possible; use an icon →   a?oo??oo 0x111220
ManNA	hex	ald	178	153	?1122A_2*N111110	2-amino-2-deoxymannuronic acid
b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA			167 4 3 2 2	145 3 3 2 1	[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1   onooda 111220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1   onooda x11220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onooda 211220 2 variants possible; use an icon →   ?no??a 111220 2 variants possible; use an icon →   onooda x33440
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 0000000
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 011220 2 variants possible; use an icon →   oooooo 033440 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O)   oooooo 022110
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 220120 2 variants possible; use an icon →   ?od??d 220120 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1   oododd x20120 2 variants possible; use an icon →   ?od??d x20120
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 0100 [CH2](O)[CH2][C@@H](O)[C](=O)O   aodo 0200
Ser	nsu	pep	157	129	A2h_2*N012	serine
L-Ser ?-Ser D-Ser			78 71 8	60 63 6	[CH2](O)[C@H](N)[C](=O)O   ano 010 [CH2](O)[CH](N)[C](=O)O   ano 040 [CH2](O)[C@@H](N)[C](=O)O   ano 020
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 021220 2 variants possible; use an icon →   oooooo 043440
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 110210 2 variants possible; use an icon →   ?od??d 110210 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1   oododd x10210 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1   oododd 210210
Gly	nsu*	pep	140	133	Ah_2*N02	glycine
Gly			140	133	[CH2](N)[C](=O)O   an 00
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 121220010 3 variants possible; use an icon →   ?nx??odad x21220010 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1   onxododad x21220010 [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 221220010 2 variants possible; use an icon →   ?nx??odad 121220010 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O   Anxooodad 021220010 2 variants possible; use an icon →   ?nx??odad 221220010
INO	nsu*		139	137	QQQQQQ	superclass: any inositol
INO			139	137	<ANY> xxxxxx
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 0120 2 variants possible; use an icon →   anod 0430
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 001220022200010011000000000000
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 011200000000000000
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	??????? xxxxxxx    ??????? xxxxxxx    ??????? xxxxxxx    ??????? xxxxxxx    ??????? xxxx2xx    ??????? 2xxx2xx
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 040000000000000000000000 [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 020000000000000000000000
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 02000 [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O   andda 04000 [C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O   andda 01000
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 00000000xx00000040 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDddddddod 00000000xx00000020 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDddddddod 00000000xx00000010
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 0000000000000000
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 000
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 012xx00xx0000000000
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 01220 2 variants possible; use an icon →   ooooo 03440 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)   ooooo 02110
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 021120 2 variants possible; use an icon →   oooooo 043340
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 001020022200010221000000000000
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 0000000000
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 040000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddddddd 020000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddddddddd 010000000000000000
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 0400000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddddd 0200000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddddddd 0100000000000000
Suc	nsu*		96	79	*OCCCCO*/6=O/3=O0220	succinic acid (HOOC-CH2-CH2-COOH)
Suc			96	79	[C](=O)(O)[CH2][CH2][C](=O)(O)   adda 0000
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 000000xx0
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 221000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1   oooDDa 212000 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1   oooDDa 121000 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1   ?ooD?a 221000 2 variants possible; use an icon →   ?ooD?a x34000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1   ?ooD?a 112000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1   oooDDa 112000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1   ?ooD?a 212000
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 0000000000000000000000000040
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 040000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddd 010000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddd 020000000000
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 0000000000000000
ALK	mva*	alk	86	78	@ALKYL	superclass: alcohol residue (alkyl)
ALK			86	78	<ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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 040 [CH2](O)[C@@H](O)[C](=O)O   aoo 020 [CH2](O)[C@H](O)[C](=O)O   aoo 010
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 210220 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1   oododd x10220 2 variants possible; use an icon →   ?od??d x10220 [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1   oododd 110220
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 020211220 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod 010211220 [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 010211220 2 variants possible; use an icon →   a?don?nod 0x0211220 [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 020211220 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0211220
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 2000211110
Allyl	mva*		81	81	*OCC=C212	allyl alcohol
Allyl			81	81	[CH2]=[CH][CH2]O   oDD 000
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 00400000000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddddddd 00200000000000000
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 0000010000 [CH2]=[CH][C@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O   aDDddoDDdd 0000020000 [CH2]=[CH][C]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O   aDDddoDDdd 0000040000
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 001120022200010021000200000000
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 112220 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodod 221110 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodd 221110 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodod 121110 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1   ooodod x21110 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodd 121110 3 variants possible; use an icon →   ?oo??d x21110 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1   oooodd x21110 2 variants possible; use an icon →   ?oo??d 221110
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 01000 [CH3][CH2][CH]([CH3])[C](=O)O   adddd 04000
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 010000 [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O   andddn 040000
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 121220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onooda 221220 2 variants possible; use an icon →   ?no??a 221220 2 variants possible; use an icon →   ?no??a 121220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1   onooda x21220 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1   onooda 212110 3 variants possible; use an icon →   ?no??a x21220 4 variants possible; use an icon →   ?no??a x43440
Gc	nsu*	lip	77	55	*1OCCO*2/3=O02	glycolic acid (2-hydroxyacetic acid)
Gc			77	55	[CH2](O)[C](=O)O   ao 00
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 00000000xx00000000
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 122200000
Fuc4N	hex	ald	76	73	?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 5 3 3 2 1	59 5 3 3 2 1	[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ooondd 221120 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1   ooondd 112210 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1   ?oon?d 221120 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1   ooondd 121120 2 variants possible; use an icon →   ooondd 343340 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1   ooondd x21120
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 001020022202220010010000000
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 111220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1   ooooda x11220 3 variants possible; use an icon →   ?oo??a x11220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooooda 211220 2 variants possible; use an icon →   ?oo??a 111220 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   ooooda x22110
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 220220 [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1   ooddod 120220 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1   oododd 120220 [CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1   ooddod 220220 2 variants possible; use an icon →   ?od??d x20220 2 variants possible; use an icon →   ?od??d 220220 [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1   oododd x20220
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 001000011200110120010200200
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 0220 [CH3][C@H](O)[C@H](N)[C](=O)O   anod 0110 2 variants possible; use an icon →   anod 0440
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 1112200 [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooooddo 2112200 2 variants possible; use an icon →   ooooddo 3334400 4 variants possible; use an icon →   ?oo??do x334400 2 variants possible; use an icon →   ooooddo x334400 2 variants possible; use an icon →   ?oo??do 2112200 2 variants possible; use an icon →   ?oo??do 1112200 3 variants possible; use an icon →   ?oo??do x112200
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 01222002220001022100000000000
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 0000000000100000
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 000000xx000
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 020211210 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod 010211210 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0211210 2 variants possible; use an icon →   a?don?nod 0x0211210 [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 010211210
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 121220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1   hooodo x21220
Pp	mva*		67	36	*OCCC/3=O023	propanoic acid
Pp			67	36	[CH3][CH2][C](=O)O   add 000
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 0000000000000000
Oco	mva*	lip	64	47	*OCCCCCCCC/3=O02222223	octanoic acid
Oco			64	47	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   addddddd 00000000
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 00x000x000x000x00000
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 00022002210010000000
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 04000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O   aodddddddddddd 01000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O   aodddddddddddd 02000000000000
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 0xx00000000000000000000000000000
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 0xx00
iBut	mva*	lip	59	38	*OCCC/4C/3=O0133	isobutyric acid
iBut			59	38	[CH3][CH]([CH3])[C](=O)O   addd 0000
Hxo	mva*	lip	59	39	*OCCCCCC/3=O022223	hexanoic acid
Hxo			59	39	[CH3][CH2][CH2][CH2][CH2][C](=O)O   addddd 000000
Pr	mva*	alk	57	57	*OCCC223	propanol
Pr			57	57	[CH3][CH2][CH2]O   odd 000
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 1221110
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 040 [CH2](O)[C@@H](N)[CH2](O)   ono 020 [CH2](O)[C@H](N)[CH2](O)   ono 010
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 0200010
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 020000000 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O   andDDDDDD 040000000 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O   andDDDDDD 010000000
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 020211220 [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 010211220 2 variants possible; use an icon →   a?do??ooo 010211220 [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 0x0211220 3 variants possible; use an icon →   a?do??ooo 0x0211220
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 02xx00000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O   aoDDdddddddddddddd 04xx00000000000000
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 121220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1   nooodo x21220
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 001120022200010021002100000000
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 101120 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1   odoodd 102210
Rho	hex*	ald	50	35	?dd21m122113	2,3,6-trideoxy-L-threo-hexose (rhodinose)
a-Rhop b-Rhop			48 2	33 2	[CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1   oddodd 100210 [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1   oddodd 200210
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 00400000000000000000 [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 00200000000000000000
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 00000000
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 0xx00
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 004000 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)   adodad 002000 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O)   adodad 001000
Et	mva*	alk	46	46	*OCC23	ethanol
Et			46	46	[CH3][CH2]O   od 00
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 112220 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodo 221110 [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1   ooodoo 121110 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooodoo 112220 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodo 121110 2 variants possible; use an icon →   oooodo 334440
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 111210 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onooda 211210
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 022110 2 variants possible; use an icon →   oooood 033440 [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O)   oooood 011220
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 111210 3 variants possible; use an icon →   ?oo??a x11210 2 variants possible; use an icon →   ?oo??a 111210 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   ooooda 211210
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 0000000
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 0201120 2 variants possible; use an icon →   aodooda 0x03340 2 variants possible; use an icon →   aodooda 0403340 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodooda 0x01120 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodooda 0101120 6 variants possible; use an icon →   a?do??a 0x03340
Etg	di*	ol	40	33	hh22	ethylene glycol
Etg			40	33	[CH2](O)[CH2](O)   oo 00
C	nsu*		39	5	*OCO*/3=O	carbonic acid
C			39	5	[C](O)(O)=O   a 0
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 111210 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1   onnoda x11210 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1   onnoda 122120
Subst3	*		39	35	@Subst3	alias: another substituent
2-amino-3,4-dioxocyclobutanol 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 >				10 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 N{2}C1C(=O)C(=O){1}C1O  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
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 0120 2 variants possible; use an icon →   oooo 0340 [CH2](O)[C@H](O)[C@@H](O)[CH2](O)   oooo 0210
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 0000000000000000
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 001021022202220010010000000
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 112210 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1   onnoda 221120 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1   onnoda 212210 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1   onnoda 121120 2 variants possible; use an icon →   onnoda 443340
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 122220 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd 222220
Aep	nsu*		38	32	*1OPCCN*3/3O/3=O022	2-amino-ethylphosphonic acid
Aep			38	32	[CH2](N)[CH2][1P](=O)(O)O   adn 000
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 00000000000000000
C18={?}	mva*	lip	37	36	@C18{=}0????????????????3	octadecenoic acid
C18={?}			37	36	a????????????????? 0xxxxxxxxxxxxxxxxx
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 1222000000
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 04000000000000x0
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 001020022100010012010000000000
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> 012xx0000000000000000000000000
But	mva*	lip	36	36	*OCCCC/3=O0223	butyric acid
But			36	36	[CH3][CH2][CH2][C](=O)O   addd 0000
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 122220
4HOBut	nsu*	lip	35	35	*1OCCCCO*4/3=O0222	4-hydroxybutanoic acid
4HOBut			35	35	[CH2](O)[CH2][CH2][C](=O)O   addo 0000
Sphd	nsu*	sph	35	35	*1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2	any 4E,8E-sphingadienine
Sphd			35	35	<ANY> 012xx00xxxx0000000000000000000
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 0000000
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 211220 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1   nooodo x11220 2 variants possible; use an icon →   nooodo 333440 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1   nooodo 111220 2 variants possible; use an icon →   noo??o 111220
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 000000000000000
HEP	hep*	sug	33	23	QQQQQQQ	superclass: heptose
HEP			33	23	<ANY> xxxxxxx
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 0200020
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 0xxxx00xx0000000000
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 0400000000000000000000 [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 0200000000000000000000
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 01120 [CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O   ooood 02120 [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O   ooood 02210 2 variants possible; use an icon →   o?oo? 0x210 2 variants possible; use an icon →   ooood 03340 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O   ooood 0x120 [CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O   o?oo? 01210 2 variants possible; use an icon →   o?oo? 0x120
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 221020 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1   onoxdd 121020 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1   onoxdd x21020 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1   onoxdd 112010
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 1211220 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodoo 2211220
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 00000000xx0xx00000
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 011220 2 variants possible; use an icon →   ?xo?xo x11220 4 variants possible; use an icon →   ?xo?xo x33440 2 variants possible; use an icon →   Axooxo 033440
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 10221000 [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1   odnodddd x0112000 [CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1   odnodddd 20112000
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 040 [CH2](O)[C@@H](O)[CH]=O   Aoo 020 [CH2](O)[C@H](O)[CH]=O   Aoo 010
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 00000000000000
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 0020000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddd 0040000000000
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 x21020 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1   dooddo x21020
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 0000000000xx000000
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 122200000
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 043440 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O   anoooo 021220
1dOli	hex	ald	29	29	dd122m221113	1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
b-D-1dOlip			29	29	[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   ddoodd x01220
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 011220 2 variants possible; use an icon →   oxooxo 033440 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O)   oxooxo 022110
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 00000000000000000000000000
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 000000000000000040 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddod 000000000000000010 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddod 000000000000000020
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 00000000xx00000000
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 002000000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddd 004000000000000
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 22012010 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   oodxddod 12012010 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   ?odx?dod 22012010 [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   ?odx?dod 12012010
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 0040000000000
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 0200 [C](=O)(O)[CH2][CH](N)[C](=O)O   anda 0400 [C](=O)(O)[CH2][C@H](N)[C](=O)O   anda 0100
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	?????? xxxxxx    ?????? 2xxx2x    ?????? xxxx2x    ?????? xxxxxx    ?????? xxxxxx
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 112220 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooda 121110
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 121110 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onooda 221110 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1   onooda x21110
Caryose	non*	ald	26	6	?1d61215m_4-8112011103	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 110212110 [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 110212110 2 variants possible; use an icon →   ?odo?oood x10212110
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 220210222020 [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 120210222020 [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 x20210222020 2 variants possible; use an icon →   ?odoodoood?d x20210222020 [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 020210222020
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 0440 [CH2](O)[C@H](O)[C@H](O)[CH3]   dooo 0110 [CH2](O)[C@@H](O)[C@@H](O)[CH3]   dooo 0220
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 02011220 2 variants possible; use an icon →   a?do??on 02011220 [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodoodon 0x011220 3 variants possible; use an icon →   a?do??on 0x011220
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 121210 4 variants possible; use an icon →   ?oo??a x34340 2 variants possible; use an icon →   ooooda 434340 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooda 212120 2 variants possible; use an icon →   ooooda x34340
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 0400 [C](=O)(O)[CH2][C@H](O)[C](=O)(O)   aoda 0100 [C](=O)(O)[CH2][C@@H](O)[C](=O)(O)   aoda 0200
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 1222000000
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 x22220
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 000000000000000
nucdT	nsu*		24	24	ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1211200013	thymidine = 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 1022000000
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 040000000 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O   andDDDODD 020000000 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O   andDDDODD 010000000
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 004000
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 00000000000
HEX	hex*	sug	23	9	QQQQQQ	superclass: hexose
HEX			23	9	<ANY> xxxxxx
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 102210?0
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 21120 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1   ooood 11120 [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   ooood 12210
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 112210 O[C@H]1[C@@H]([C@@H]2[C@H]([C@@H]([CH2]O2)O1)O)O   ooxodx 121120 O[CH]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O   ooxodx x12210
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 00400000
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 222110 [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1   onnodd x22110 [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1   onnodd 111220
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 00000000xx000000
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> 011200000000000000000000000000
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 01000 [CH3][CH]([CH3])[CH](N)[C](=O)O   anddd 04000
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 0000000000xx000000
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 000000000000000000000000
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 02xx000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O   aoDDdddddddddddd 04xx000000000000
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 010122120 [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 020122120 [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 0x0122120 [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 010122120 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod 020122120 [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0122120
Und	mva*	alk	21	21	*OCCCCCCCCCCC22222222223	undecanol
Und			21	21	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   odddddddddd 00000000000
Sal	nsu*		20	20	*7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O0011110	2-hydroxybenzoic acid (salicylic acid)
Sal			20	20	[CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O   DODDDDa 0000000
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 00000000xx0xx0xx00
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 0000000000000000
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 001000011200110120010200100
F	mva*		20	3	*F	fluorine
F			20	3	[1FH]   a 0
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 00000000xx00000000
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 0000000000000040
Dod	mva*	alk	19	19	*OCCCCCCCCCCCC222222222223	dodecanol
Dod			19	19	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddddddd 000000000000
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 221220
iVl	mva*	lip	19	19	*OCCCC/5C/3=O02133	isovaleric acid
iVl			19	19	[CH3][CH]([CH3])[CH2][C](=O)O   adddd 00000
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 121220010
Hm	nsu*		18	2	*OCO*2	hydroxymethyl substituent (formic acetal
Hm			18	2	O[CH2]O   A 0
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 0220 [CH2](O)[C@H](O)[C@H](O)[C](=O)O   aooo 0110 2 variants possible; use an icon →   aooo 0440
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 1121120 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   oooodoo 2121120 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1   oooodoo x121120 3 variants possible; use an icon →   ?oo??oo x121120
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 122120 2 variants possible; use an icon →   oooodd x44340 2 variants possible; use an icon →   ?oo??d 122120 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodd x22120 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodd 222120
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 221000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1   onoDDa 212000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1   onoDDa 112000 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1   ?noD?a 112000 2 variants possible; use an icon →   onoDDa x34000
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 04000000000000000000000000
Bu	mva*	alk	18	18	*OCCCC2223	butanol
Bu			18	18	[CH3][CH2][CH2][CH2]O   oddd 0000
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 122210 2 variants possible; use an icon →   ?no??d 122210 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodd 222210
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 122220 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1   oooodo 111110 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodo 222220 2 variants possible; use an icon →   oooodo 344440
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 01x00 [CH2]1[CH](O)[CH2][CH](N1)[C](=O)(O)   andox 04x00
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 121220
Oc	mva*	alk	17	17	*OCCCCCCCC22222223	octanol
Oc			17	17	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddd 00000000
C16={?,?}	mva*	lip	17	15	@C16{=,=}0??????????????3	hexadecadienoic acid
C16={?,?}			17	15	a??????????????? 0xxxxxxxxxxxxxxx
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 112020 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1   oooddo 212020
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 2122200 [CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1   ooododo 1122200
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 120110 2 variants possible; use an icon →   ?od??d 120110 2 variants possible; use an icon →   ?od??d x20110 [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1   ooddod 120110 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1   oododd x20110
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 00000
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 011220
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 04x0000
RhaN	hex	ald	15	14	?1122m_2*N111113	2-amino-2,6-dideoxymannose
a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N			9 3 2 1	9 3 1 1	[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodd 122110 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodd 222110 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1   onoodd 211220 3 variants possible; use an icon →   ?no??d x22110
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 020111220 [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 020111220 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0111220 [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 010111220 2 variants possible; use an icon →   a?don?nod 0x0111220 [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod 010111220
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 000000000004000
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 021120 [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O)   onoood 012210 2 variants possible; use an icon →   onoood 034430
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 010 [CH2](S)[CH](N)[C](=O)O   anh 040
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 00000000xx0xx00040 [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddDDdDDdddod 00000000xx0xx00020
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 1112100 3 variants possible; use an icon →   ?oo??do x112100 [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1   ooododo 1112100
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 01120000000000000000
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 00000000xx
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 00000000000004000
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 111220
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 0000xx000000
Oli3N	hex	ald	13	7	?d122m_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 101220 [CH3][C@H](O1)[C@H](O)[C@@H](N)[CH2][C@@H](O)1   odnodd 202110
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 00000000xx000000
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 00020 [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O   addnn 00040
2dmyoIno3N	nsu	ino	13	13	1d1212_3*N121111	2,3-dideoxy-3-amino-myo-inositol (1D or 1L)
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 101212 2 variants possible; use an icon →   odnooo 303434
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 0x011220
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 011120 2 variants possible; use an icon →   Axooxo 033340
nucT	nsu*		13	13	a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1111200013	hydroxythymidine (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 1222000000
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 x2110 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   doood x2110
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 0000000000000040
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 0000000000000000000000
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 000000xx000000
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 0xxx0x000000000000000000000
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 102120 [CH3][C@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1   odoodd 101210
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 0000000000004000000000 [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 0000000000001000000000
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 021120 2 variants possible; use an icon →   onoooo 043340
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 112122 2 variants possible; use an icon →   oooooo 334344
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 111000 2 variants possible; use an icon →   oooDDa 444000
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 00400000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adodddddddddddddd 00200000000000000
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 0040 [CH2](O)[C@H](O)[CH2][C](=O)O   adoo 0010 [CH2](O)[C@@H](O)[CH2][C](=O)O   adoo 0020
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 00400000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O   adoddddddddddd 00200000000000
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][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O   addddddddddddddd 0x0x000000000000
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 221220 2 variants possible; use an icon →   ?oo??x 221220 [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodx 121220
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 0000000
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 220220 [CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1   ooxodd 210110
9HObDco	nsu	lip	11	11	*1OCCCCCCCC^XC/11O*9/?C0????????2	branched 9-hydroxy-decanoic acid
?-9HObDco			11	11	adddddddod 0xxxxxxx40
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 012000000000000000
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 0340 [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O)   aooo 0210 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O)   aooo 0120
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 002000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O   adodddddddddddd 004000000000000
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 000
Dec	mva*	alk	11	11	*OCCCCCCCCCC2222222223	decanol
Dec			11	11	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   oddddddddd 0000000000
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 00000000000000000000
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 0000000
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 0x011220 [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O)   axdxooxo 00011220
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 0000000004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O   adddddddddddddddddd 0000000002000000000
Ami	hex	ald	10	9	?dd22m122113	2,3,6-trideoxy-erythro-hexose (amicetose, default: D)
a-L-Amip b-D-Amip			7 3	6 3	[CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1   oddodd 100110 [CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1   oddodd 100220
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 002xx000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O   adoDDddddddddd 004xx000000000
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   ?odoodod?d 1202102020 [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1   ?odoodod?d 2202102020
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 010000 [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O   andddd 020000
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 1112200 [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1   ooooddd 1221100 2 variants possible; use an icon →   ooooddd 3334400
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 012xx0000000000000
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 0040000000000000000000000000
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 0000000000000000400000
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 0112220 3 variants possible; use an icon →   o?oo??o 0x12220
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 212100 [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[CH](O)1   ooodda x12100
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 00400000000000000000000000
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 212220 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   onondd 221110 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1   ?non?d 221110 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1   onondd x21110
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 0x011220 [CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@]21[C](=O)(O)   axdodoxo 02011220 2 variants possible; use an icon →   axdo??xo 02011220
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 02000 [CH3][CH2][C]([CH3])(N)[C](=O)O   anddd 01000
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 12020
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 01000 [CH2]1[CH2][CH2][CH](N1)[C](=O)(O)   anddx 04000
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 010000020
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 02000 [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O   anddN 04000
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 00x0x0
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 111210 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1   oooodo x22120 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooodo 222120 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodo 211210
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 222220 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodo 122220
Subst4	*		9	9	@Subst4	alias: another substituent
BSA 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 >				10 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
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 22012020 [CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1   oodxddod 12012020
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 01120
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 0xxxxxx000xx000000
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 101220 3 variants possible; use an icon →   ?do??a x01220
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 122210 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1   oooodo 211120 2 variants possible; use an icon →   oooodo 433340
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 010000 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O   andddd 020000 2 variants possible; use an icon →   andddd 040000
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 020000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aoddddddddddddd 040000000000000
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 1121200 [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1   ooooddo 2121200
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 112210
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 0000000000000000000000000000
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 0000000000000
CineruloseB	hex*	ket	8	8	?2dU1m112013	3,6-dideoxy-L-threo-hexos-4-ulose
a-CineruloseBp ?-CineruloseBp			6 2	6 2	[CH3][C@H](O1)[C](=O)[CH2][C@@H](O)[C@H](O)1   oododd 120010 [CH3][C@H](O1)[C](=O)[CH2][CH](O)[C@H](O)1   oododd x20010
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 02120 2 variants possible; use an icon →   ooooo 04340
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 01210
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 000000000
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 000000000040
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 04000000000000000000
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 001010
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 021220010
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 0xx00000xx000000
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 010000010
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 02000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O   aoddddddddddddddd 04000000000000000
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 0000000
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 121120 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1   nnoodo x21120
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 0000000000000000000000000000
Vl	mva*	lip	7	7	*OCCCCC/3=O02223	valeric acid
Vl			7	7	[CH3][CH2][CH2][CH2][C](=O)O   adddd 00000
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 0000000000000000000
DD3dgalNon5N-2-ulo	non*	ket	7	4	h?d21122h_5*N202111112	3,5-dideoxy-5-amino-D-glycero-D-galactulose
a-DD3dgalNonp5N-2-ulo			7	4	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[CH2](O)   oodondooo 020211220
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 000000000000000000000000000
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 x21220010 2 variants possible; use an icon →   dnx??ddad x21220010 [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21   dnxodddad 121220010
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 11020
DL3,9dglcNon5N7N-ulosonic	non*	ket	7	7	A?d12112m_5*N_7*N002111113	7-amino-8-epifusaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic)
b-DL3,9dglcNonp5N7N-ulosonic			7	7	[CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O   aodondnod 020121120
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 121120000 [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 121120000
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> 0x2000000000000000000000000000
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 211220
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 0110 [CH3][C@@H](O)[C@@H](O)[CH2](O)   dooo 0220
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 221210
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 012xx00xx000000000
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 x21120 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   dooodo x21120
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 021120 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O)   aooood 011120
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 2122220 2 variants possible; use an icon →   ?oo??oo 2122220
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 00x000x000x000x00000
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 0040000000000000000000
Boi3CMe	hep	ald	6	6	?d121m_3*C1201133	2,6-dideoxy-3C-methyl-xylo-hexose (3C-methyl-boivinose
a-L-Boip3CMe			6	6	[CH3][C@H](O1)[C@@H](O)[C@]([CH3])(O)[CH2][C@H](O)1   odooddd 1012100
Fus	non*	ket	6	6	A?d12111m_5*N002111113	fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic)
b-Fusp			6	6	[CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O   aodondood 020121110
Lincose1S6N	oct*	ald	6	6	a211222m_1*S_6*N11111113	6-amino-1,6,8-trideoxy-1-thio-D-erythro-D-galactose (thiolincosamide)
a-Lincosep1S6N			6	6	[CH3][C@H](O)[C@@H](N)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](S)1   hooodnod 22112220
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 0000000000xx0000
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 0000000
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 00020
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 x2120
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 00011220 3 variants possible; use an icon →   a?dx??ox 0x011220 [CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O)   aodxodox 02011220
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 221220
Hx	mva*	alk	5	5	*OCCCCCC222223	hexanol
Hx			5	5	[CH3][CH2][CH2][CH2][CH2][CH2]O   oddddd 000000
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 221020 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1   oooddo 121020
Dig4N	hex	ald	5	5	?d222m_4*N121113	4-amino-2,4,6-trideoxy-ribo-hexose
b-D-Dig?4N			5	5	[CH3][C@@H](O1)[C@@H](N)[C@@H](O)[CH2][C@H](O)1   ?don?d 102220
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 021110
6dAltN	hex	ald	5	5	?1222m_2*N111113	2-amino-2,6-dideoxyaltrose
a-L-6dAltpN b-L-6dAltpN			4 1	4 1	[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1   onoodd 121110 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1   onoodd 221110
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 444400 2 variants possible; use an icon →   ooodoo 344400 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[CH](O)1   ooodoo x22200
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 111000 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1   ?noD?a 111000
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 2121210
DDHep	hep*	sug	5	5		alias: DD-heptose
a-DDHepp			5	5	??????? 2xxx220
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 01000 [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O)   aodda 02000
TrioxacarcinoseB	oct*	ald	5	5	?d121m_4*CC/2=O12101303	2,6-dideoxy-4C-acetyl-L-xylo-hexose (trioxacarcinose B, quinovose B)
a-TrioxacarcinoseBp			5	5	[CH3][C@H](O1)[C@](O)([C](=O)[CH3])[C@H](O)[CH2][C@H](O)1   odooddxd 20112000
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 0xxxx00xx000000000
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 121020 [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[CH](O)1   ?ond?d x21020
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 010211110 [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0211110
myoIno1N3N	nsu	ino	5	5	111212_1*N_3*N111111	1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine) (1D or 1L)
L-myoIno1N3N			5	5	[C@@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](N)1   nonooo 111212
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 022110
Aib	nsu*	pep	5	2	Admm_2*N0033	aminoisobutyric acid
Aib			5	2	[CH3][C]([CH3])(N)[C](=O)O   andd 0000
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 000000
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 020000010
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 1122100 [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1   ooooddo 1122100
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 01000 [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O   anddn 02000
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 00000xx000000000
SPH	nsu*	lip	5	5	@SPHINGOID	superclass: sphyngoid
SPH			5	5	<ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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 0210
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 01020
Spht	nsu*	sph	5	5	*1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2	any 4E,8E,10E-sphingatrienine
Spht			5	5	<ANY> 012xx00xxxx0000000000000000000
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 211020 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@@H](O)1   oooxdd 222010 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@H](O)1   oooxdd 122010
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 20120
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 2112200
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 010222120
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 121020 [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1   oooddd 221020
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 x212210 [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodoo 1212210
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 00000xx0000000
6dTal-ol	hex	ol	4	4	h1112m211113	6-deoxytalitol
?-6dTal-ol			4	4	2 variants possible; use an icon →   oooood 034440
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 010211120 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O)   aodondnod 0x0211120 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod 020211120
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 0x0221120 [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod 020221120
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 221020 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1   oooxdd x21020 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1   oooxdd 121020
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 012220
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 221220 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   oooodn 121220
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 040x0000
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 0400000000000000000000000
17HOC18={?,?}	nsu	lip	4	4	@C18{=,=}0???????????????13	17-hydroxy-octadecadienoic acid
?-17HOC18={?,?}			4	4	a???????????????od 0xxxxxxxxxxxxxxx40
Aculose	hex	ket	4	4	?eEU2m111013	2,3,6-trideoxy-glycero-hex-2-enos-4-ulose
a-L-Aculosep			4	4	[CH3][C@H](O1)[C](=O)/[CH]=[CH][C@H](O)1   oDDxdd 200020
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 012210 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O)   oooood 021120
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 021220
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 0100
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 011210 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O)   oooood 012120
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 0000000
AraN3N4N	pen	ald	4	4	?122h_2*N_3*N_4*N11112	2,3,4-triamino-2,3,4-trideoxyarabinose
b-L-ArapN3N4N			4	4	[CH2](O1)[C@H](N)[C@H](N)[C@@H](N)[C@@H](O)1   onnnd 22110
Bradyrhizose	dec*	ald	4	3	?2112d212m_4-9_8*C1110121013	4,9-cyclo-6-deoxy-8C-methyl-D-xylo-D-galacto-nonose (bradyrhizose)
a-Bradyrhizosep a-Bradyrhizose?			3 1	2 1	[C@@H]2(O)[C@@]([CH3])(O)[C@H](O)[CH2][C@@H](O1)[C@]2(O)[C@H](O)[C@@H](O)[C@@H](O)1   ooooddoood 2211202120 2 variants possible; use an icon →   ?oo??doood 2211202120
HSer	nsu	pep	4	4	A2dh_2*N0122	homoserine
D-HSer			4	4	[CH2](O)[CH2][C@@H](N)[C](=O)O   ando 0200
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 1021100
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 121000 [CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1   oooDDo 112000
PEP	nsu*	pep	4	4	AC_2*N	superclass: aminoacid
PEP			4	4	<ANY> 0xxxxxxxxxxx
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 0000000000000
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 000000xx0
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 022000
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 0200000000000
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 120220 2 variants possible; use an icon →   ?ox??o 120220
C16={?,?,?}	mva*	lip	3	3	@C16{=,=,=}0??????????????3	hexadecatrienoic acid
C16={?,?,?}			3	3	a??????????????? 0xxxxxxxxxxxxxxx
Xyl5S	pen	ald	3	3	?212h_5*S11112	5-thio-5-deoxyxylose
a-D-Xylf5S			3	3	[CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1   ooodh 22120
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 04x000
CineruloseA	hex*	ket	3	3	?ddU1m122013	2,3,6-trideoxy-L-glycero-hexos-4-ulose
?-CineruloseAp a-CineruloseAp			2 1	2 1	[CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1   oddodd x00010 [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1   oddodd 100010
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 121220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1   nnondd 221220
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 00000xx00000
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 0000xx00000000
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 021220
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 02xx000
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 22120
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 0x0111210 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O)   aodondnod 020111210 [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnod 010111210
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 1011100 2 variants possible; use an icon →   ?do??dd x011100
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 011210
iPr	mva*	alk	3	3	*OCC/3C133	isopropanol
iPr			3	3	[CH]([CH3])([CH3])O   odd 000
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 111210 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoodo 222120 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1   onoodo 122120
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 102210
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 000400
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 1022000000
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 000000000000000000
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 01000000000
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 0000000000000000
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 121120
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 012xx00000000000
Etg-al	di*	opn	3	3	oh12	glycolaldehyde
Etg-al			3	3	[CH2](O)[CH]=O   Ao 00
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 2211000
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 00000000xx0xx0xx40
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 22220 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1   oooda x2220
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 121120
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 1212220 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1   oooodoo 2212220
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 211220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1   onondd 211220 [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1   onondd 111220
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 x22120 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1   oooodd 122120
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 1022000000
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 0xx0000000
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 021220
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 1111200
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 220120
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 343440 [C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1   ononda 121220
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 10220
Oli4N	hex	ald	2	2	?d122m_4*N121113	4-amino-2,4,6-trideoxy-arabino-hexose (4-amino-olivose)
a-D-Olip4N			2	2	[CH3][C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@H](O)1   odondd 201220
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 121220020
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 0400000
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 121220
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 0000xx000000000000
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 121220
tBu	mva*	alk	2	2	*OCC/3C/3C0333	tret-butanol
tBu			2	2	[C]([CH3])([CH3])([CH3])O   oddd 0000
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 220120
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 021220
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 221120
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 20022000
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 000000xx0xx0xx00
Glc1N-ol	hex	ol	2	2	h2122h_1*N211112	1-amino-1-deoxyglucitol
?-Glc1N-ol			2	2	2 variants possible; use an icon →   nooooo 043440
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 x21010 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1   oooxdd 221010
myoIno2N	nsu	ino	2	2	111212_2*N111111	2-deoxy-2-amino-myo-inositol (1D or 1L)
L-myoIno2N			2	2	[C@@H](O)1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1   onoooo 111212
1dThre-ol	tet	ol	2	2	m12h3112	1-deoxythreitol
?-1dThre-ol			2	2	2 variants possible; use an icon →   dooo 0340
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 020221110 [CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O)   aodondnnd 010221110
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 221010
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 111020
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 0000xx0000000000
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 021220
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 210020
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 0000xx000000000
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 02020
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 0000000xx00000
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 04x00000000000
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 221210
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 004x00000000000
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 0000xx00000000000
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 x22110
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 x43340
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 211220
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 x22220
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 102200000
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 0xxxx000xx000000
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 121220
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 000
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 220220
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 x2220
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 0220
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 222210
15HOC16={?}	nsu	lip	1	1	@C16{=}0?????????????13	15-hydroxy-hexadecenoic acid
?-15HOC16={?}			1	1	a?????????????od 0xxxxxxxxxxxxx40
thrPen-4-ulo	pen	ald	1	1	?12Uh11102	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 22100
TET	tet*	sug	1	1	QQQQ	superclass: tetrose
TET			1	1	<ANY> xxxx
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 021100
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 210220
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 012xx000000000000000
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 121212
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 021120
15HOC16={?,?}	nsu	lip	1	1	@C16{=,=}0?????????????13	15-hydroxy-hexadecadienoic acid
?-15HOC16={?,?}			1	1	a?????????????od 0xxxxxxxxxxxxx40
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 021220
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 1221100
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 22012210
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 043340
Abu	nsu	pep	1	1	A2dm_2*N0123	aminobutyric acid
L-Abu			1	1	[CH3][CH2][C@H](N)[C](=O)O   andd 0100
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 00000000400000000000
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 012210
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 121120
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 04400
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 000000xx0
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 000000000
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 00000000xx00000040
6dlyxHex5CMe	hep	ald	1	1	?112dm_5*C1111133	6-deoxy-5C-methyl-lyxo-hexose (4-O-methyl derivative = noviose)
b-D-6dlyxHexp5CMe			1	1	[CH3][C]([CH3])(O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1   ooooddd 111200
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 2110200
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 011210
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 222010
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 221220
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 012xx0000000000000
Glc-onic	hex	opn	1	1	A2122h011112	gluconic acid
D-Glc-onic			1	1	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C](=O)O   aooooo 021220
Ara-onic	pen	opn	1	1	A122h01112	arabinonic acid
D-Ara-onic			1	1	[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](O)=O   aoooo 01220
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 11220
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 00000000x0x00000000
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 0000000000000xx00000000
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 000000000000000xx00000000
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 0000xx0xx0xx0xx000
C18={?,?,?,?}	mva*	lip	1	1	@C18{=,=,=,=}0????????????????3	octadecatetraenoic acid
C18={?,?,?,?}			1	1	a????????????????? 0xxxxxxxxxxxxxxxxx
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 00000xx0000000000
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 00000xx00000000000
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 00000xx00000000
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 00000xx000000
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 00000xx0xx0xx00000
Ery	tet	ald	1	1	?22h1112	erythrose
?-?-Ery?			1	1	4 variants possible; use an icon →   ?oo? x440
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 0112220
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 0121220
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 00000xx00000
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 020112220
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 x221200
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 000000040
Met	nsu	pep	1	1	A2dh_2*N_4*SC01223	methionine
?-Met			1	1	[CH2](S[CH3])[CH2][CH](N)[C](=O)O   andxx 04000
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 004000000000000000xx000000000000
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 0000000
NFo	mva*		1	1	*NC=O	formamide (used e.g. in NFo(1-6)aDGalpA)
NFo			1	1	[CH](=O)N   n 0
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 02100
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 0201220
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 x22100
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 211110
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? 0x010
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 02011200
Nn	mva*	alk	1	1	*OCCCCCCCCC222222223	nonanol
Nn			1	1	[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O   odddddddd 000000000
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 012220
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 220020
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 00000000000000000x0x0000xx0000
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 1022100
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 000000
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 101220
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 0xx1000000000000000000
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 0xx4000000000000000000
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 110120
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 0000000000004000
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 012120
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 212120
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 00000000000000000000000000000000
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 0000000
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 111000
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 0x0121110
Kerriose	hex*	ket	1	1	?dU22m120113	2,6-dideoxy-D-erythro-hexos-3-ulose
b-Kerriosep			1	1	[CH3][C@@H](O1)[C@@H](O)[C](=O)[CH2][C@@H](O)1   odxodd 100220
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 000211220
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 122010
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?? 010120
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
phSphC22	nsu*	sph	0	0	*1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222222222223	phytosphingosine C22
no configuration variants are populated					onoodddddddddddddddddd (acyclic)
xylHex-3-ulo	hex	ald	0	0	?2U12h110112	xylo-hexos-3-ulose
no configuration variants are populated					Aoxooo (acyclic), ooxodo (pyranose), ooxdoo (furanose)
xylHex-4-ulo	hex	ald	0	0	?21U2h111012	xylo-hexos-4-ulose
no configuration variants are populated					Aooxoo (acyclic), oooxdo (pyranose)
Thre	tet	ald	0	0	?12h1112	threose
no configuration variants are populated					Aooo (acyclic), oood (furanose)
cis-SphC16	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*22111122222222223	cis-hexadecasphingosine
no configuration variants are populated					onoDDddddddddddd (acyclic)
Thre-aric	tet	opn	0	0	A12A0110	tartaric (threaric) acid
no configuration variants are populated					aooa (acyclic)
neoIno	nsu*	ino	0	0	111222111111	neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
alloIno	nsu*	ino	0	0	112222111111	allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
ThreN	tet	ald	0	0	?12h_2*N1112	2-amino-2-deoxythreose
no configuration variants are populated					onoo (acyclic), onod (furanose)
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)
cisIno	nsu*	ino	0	0	111111111111	cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
manHep-2-ulo	hep	ket	0	0	h?1122h2011112	manno-hept-2-ulose
no configuration variants are populated					oxooooo (acyclic), ooooodo (pyranose), oooodoo (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)
cis-SphC22	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223	cis-sphingosine C22
no configuration variants are populated					onoDDddddddddddddddddd (acyclic)
epiIno	nsu*	ino	0	0	122222111111	epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol)
no configuration variants are populated					oooooo (acyclic)
cis-SphC20	nsu*	sph	0	0	*1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223	cis-icosasphingosine
no configuration variants are populated					onoDDddddddddddddddd (acyclic)
d2Ach	mva*	lip	0	0	*OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O02222221121122222223	8,11-icosadienoic acid
no configuration variants are populated					addddddDDdDDdddddddd (acyclic)
Tet	tet	sug	0	0		alias: tetrose
no configuration variants are populated					???? (acyclic), ???? (furanose)
eryPen-4-ulo	pen	ald	0	0	?22Uh11102	erythro-pentos-4-ulose (ald function at C1, keto at C4)
no configuration variants are populated					Aooxo (acyclic), oooxd (pyranose)
araHex-3-ulo	hex	ald	0	0	?1U22h110112	arabino-hexos-3-ulose
no configuration variants are populated					Aoxooo (acyclic), ooxodo (pyranose), ooxdoo (furanose)
Gal3N	hex	ald	0	0	?2112h_3*N111112	3-amino-3-deoxygalactose
no configuration variants are populated					Aonooo (acyclic), oonodo (pyranose), oondoo (furanose)
AllA	hex	ald	0	0	?2222A111110	alluronic acid
no configuration variants are populated					Aooooa (acyclic), ooooda (pyranose), ooodoa (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)
Alt-ol	hex	ol	0	0	h1222h211112	altritol
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)
All5NA	hex	ald	0	0	?2222A_5*N111110	5-amino-5-deoxy-alluronic acid
no configuration variants are populated					Aooona (acyclic), ooodna (furanose)
All3N	hex	ald	0	0	?2222h_3*N111112	3-amino-3-deoxyallose
no configuration variants are populated					Aonooo (acyclic), oonodo (pyranose), oondoo (furanose)
6dallHep	hep	ald	0	0	?2222dh1111122	6-deoxy-allo-heptose
no configuration variants are populated					Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose)
6dglcHep	hep	ald	0	0	?2122dh1111122	6-deoxy-gluco-heptose
no configuration variants are populated					Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose)
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)
All-ol	hex	ol	0	0	h2222h211112	allitol
no configuration variants are populated					oooooo (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)
Axe3CMe	hep*	ald	0	0	?d121m_3*C1201133	2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose)
no configuration variants are populated					Adooodd (acyclic), odooddd (pyranose), odododd (furanose)
DLmanHep	hep*	ald	0	0	?22112h1111112	D-glycero-L-manno-heptose
no configuration variants are populated					Aoooooo (acyclic), oooodoo (pyranose), ooodooo (furanose)
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)
Dig3N	hex	ald	0	0	?d222m_3*N121113	3-amino-2,3,6-trideoxy-ribo-hexose (ristosamine)
no configuration variants are populated					Adnood (acyclic), odnodd (pyranose), odndod (furanose)
Eru	tet	ket	0	0	hO2h2012	erythrulose
no configuration variants are populated					oxoo (acyclic)
DEC	dec*	sug	0	0	QQQQQQQQQQ	superclass: decose
no configuration variants are populated
DDHEP	hep*	sug	0	0	QQQQ22Q	superclass: DD-heptose
no configuration variants are populated
C18c{9,11}	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCC/12C$11/3=O022222221212222223	cyclo-9,11-octadecanoic acid
no configuration variants are populated					addddddddddddddddd (acyclic)
Ceroplastic	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223	ceroplastic acid (pentatriacontanoic acid)
no configuration variants are populated					adddddddddddddddddddddddddddddddddd (acyclic)
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)
6dTal3N	hex	ald	0	0	?1112m_3*N111113	3-amino-3,6-dideoxytalose
no configuration variants are populated					Aonood (acyclic), oonodd (pyranose), oondod (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)
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)
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)
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)
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)
1dThre3N-ol	tet	ol	0	0	m12h_3*N3112	3-amino-1,3-dideoxythreitol
no configuration variants are populated					dono (acyclic)
17HOC18={?}	nsu	lip	0	0	@C18{=}0???????????????13	17-hydroxy-octadecenoic acid
no configuration variants are populated					a???????????????od (acyclic)
1,3dgroTet-ol	tet	ol	0	0	m2dh3122	1,3-dideoxy-glycero-tetritol
no configuration variants are populated					dodo (acyclic)
1,6anhGlc	hex	ald	0	0	?2122h_1-6211112	1,6-anhydroglucose
no configuration variants are populated					xooodx (pyranose), xoodox (furanose)
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)
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)
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)
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)
6dAllN	hex	ald	0	0	?2222m_2*N111113	2-amino-2,6-dideoxyallose
no configuration variants are populated					Anoood (acyclic), onoodd (pyranose), onodod (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)
6dIdo	hex	ald	0	0	?1212m111113	6-deoxyidose
no configuration variants are populated					Aooood (acyclic), oooodd (pyranose), ooodod (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)
3dgroTet-ol	tet	ol	0	0	h2dh2122	3-deoxy-glycero-tetritol
no configuration variants are populated					oodo (acyclic)
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)
2,7anhmanOct-onic	oct	opn	0	0	Axx1122h_2-701111112	2,7-anhydro-manno-octonic acid
no configuration variants are populated					axooooxo (acyclic)
3dgroTet	tet	ald	0	0	o2dh1122	3-deoxy-glycero-tetrose
no configuration variants are populated					Aodo (acyclic), oodd (furanose)
EryN	tet	ald	0	0	?22h_2*N1112	2-amino-2-deoxyerythrose
no configuration variants are populated					onoo (acyclic), onod (furanose)
Fucl	hex	ket	0	0	h?112m201113	6-deoxy-tagatose (fucolose when L)
no configuration variants are populated					oxoood (acyclic), oooodd (furanose)
Psyllic	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223	psyllic acid (tritriacontanoic acid)
no configuration variants are populated					adddddddddddddddddddddddddddddddd (acyclic)
Qui-ol	hex	ol	0	0	h2122m211113	6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol
no configuration variants are populated					oooood (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)
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)
Pro-5-oxo	nsu		0	0	AxddA_2-5*N*01220	5-oxoprolin (pyroglutamic acid, pidolic acid)
no configuration variants are populated					anddN (acyclic)
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)
OCT	oct*	sug	0	0	QQQQQQQQ	superclass: octose
no configuration variants are populated
Oct	oct	sug	0	0		alias: octose
no configuration variants are populated					???????? (acyclic), ???????? (pyranose), ???????? (furanose)
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)
RRSphnC22	nsu*	sph	0	0	*1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223	RR-sphinganine C22
no configuration variants are populated					onoddddddddddddddddddd (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)
Subst5	*		0	0	@Subst5	alias: another substituent
no alias variants are populated
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)
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)
SphC22	nsu*	sph	0	0	*1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223	sphingosine C22
no configuration variants are populated					onoDDddddddddddddddddd (acyclic)
Sec	nsu	pep	0	0	A2h_2*N_3*Se012	selenocysteine
no configuration variants are populated					anh (acyclic)
Rul	pen	ket	0	0	h?22h20112	erythro-pent-2-ulose (ribulose)
no configuration variants are populated					oxooo (acyclic), ooood (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)
SRSphnC22	nsu*	sph	0	0	*1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223	SR-sphinganine C22
no configuration variants are populated					onoddddddddddddddddddd (acyclic)
Nva	nsu	pep	0	0	A2ddm_2*N01223	norvaline
no configuration variants are populated					anddd (acyclic)
Non	non	sug	0	0		alias: nonose
no configuration variants are populated					????????? (acyclic), ????????? (pyranose), ????????? (furanose)
Glt	nsu*		0	0	*OCCCCCO*/7=O/3=O02220	glutaric acid (HOOC-CH2-CH2-CH2-COOH)
no configuration variants are populated					addda (acyclic)
Gul-ol	hex	ol	0	0	h2212h211112	gulitol
no configuration variants are populated					oooooo (acyclic)
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)
Hikose4N	und*	ald	0	0	?212221122h_4*N11111111112	4-deoxy-4amino-D-glycero-D-galacto-D-gluco-undecose (hikosamine)
no configuration variants are populated					Aoonooooooo (acyclic), ooondoooooo (pyranose)
Glc-aric	hex	opn	0	0	A2122A011110	glucaric acid
no configuration variants are populated					aooooa (acyclic)
Geddic	mva*	lip	0	0	*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223	geddic acid (tetratriacontanoic acid)
no configuration variants are populated					addddddddddddddddddddddddddddddddd (acyclic)
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)
Gal3N4N	hex	ald	0	0	?2112h_3*N_4*N111112	3,4-diamino-3,4-dideoxygalactose
no configuration variants are populated					Aonnoo (acyclic), oonndo (pyranose)
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)
Hp	mva*	alk	0	0	*OCCCCCCC2222223	heptanol
no configuration variants are populated					odddddd (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)
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)
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)
NON	non*	sug	0	0	QQQQQQQQQ	superclass: nonose
no configuration variants are populated
Nle	nsu	pep	0	0	A2dddm_2*N012223	norleucine
no configuration variants are populated					andddd (acyclic)
MVA	mva*		0	0		superclass: any monovalent residue
no configuration variants are populated
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)
LDHEP	hep*	sug	0	0	QQQQ21Q	superclass: LD-heptose
no configuration variants are populated
LDmanHep-ol	hep*	ol	0	0	h11221h2111112	L-glycero-D-manno-heptitol
no configuration variants are populated					ooooooo (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)
TalNA	hex	ald	0	0	?1112A_2*N111110	2-amino-2-deoxytaluronic acid
no configuration variants are populated					Anoooa (acyclic), onooda (pyranose), onodoa (furanose)