CSDB monomer namespace

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

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

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Residue	Size	Type	Abundance	Structures	WURCSProton count / Atom types	Description
ANY	*		194	108		superclass: any residue
ANY			194	108	<ANY>
Subst1	*		815	725	@Subst1	alias: another substituent
putrescine nicotinic acid acacic acid < untitled 0 > cis-p-coumaric acid hexahydroxydiphenic acid oleuropein aglycon core (3S,5S,6R)-3,5-dihydroxy-6-methyloctanoic acid sordaricin 2β,23-dihydroxy-acacic acid tyrosol (2R,3S)-3-phenylisoserine 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine cis-cinnamic acid 10-hydroxy-oleuropein aglycon core 3-(3,4-dihydroxyphenyl)-propionic acid 6-hydroxyhexanoic acid echinocystic acid hydroxypyridylhomothreonine presenegenin uracil vanillic acid 2-methylhexa-2Z,4E-dienoic acid 3-(4-hydroxyphenyl)-propionic acid 6E,10E,14Z-20-hydroxy-3S-geranyllinalool fusicoccin Q aglycon O-antigen 2-methylhexa-2Z,4Z-dienoic acid 2R,31-dihydroxy dotriacontanoic acid 3-hydroxyasparagine, BHN 3-phenylpropanoic acid 5-(hydroxymethyl)benzene-1,3-diol 6R-linalool acacic acid 21,28-lactone fusicoccin A aglycon pregn-6-ene-3,5,8,12,14,17,20-heptol (Z)-2-hexenoic acid 2,6-dimethyl-6-hydroxy-octa-2E,7-dienoic acid 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid 3,3-dimethylacrylic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid crotonic acid foliamenthic acid oleoside aglycon p-hydroxyphenylacetic acid sordaricin B syringic acid threo-syringoylglycerol (+)-simulanol (1S,2S,3R,4S)-3-(hydroxymethyl)-2-((R)-1-hydroxypropan-2-yl)-4-methylcyclopentan-1-ol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-1-(4-hydroxyphenyl)ethane-1,2-diol (Z)-3-methylpent-2-enedioic acid 2,4-dihydroxyhexanedioic acid 2,4-dinitrophenol 2-methylhexa-2E,4E-dienoic acid 3,4,5-trihydroxysalicylic acid 3-methylcrotonic acid 4-formyl-4-imidazolin-2-one 4-hydroxy-2-Methylenebutanoic acid 6,7-dihydrofoliamenthic acid 6S-menthiafolic acid dicrotalic acid inosine machaerinic acid O-polysaccharide oleanolic acid 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 peptidoglycan 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)-2-amino-1,3-tricosanediol (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,4E,8E)-9-methyl-4,8-sphingadienine-C13 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (2S,3R,7E)-7-methyl-7-sphingenine-C11 (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (E)-hex-2-enoic acid (Z)-hex-2-enoic acid 1,2-diaminocyclobutene-3,4-dione 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-phthioceranol 13-cis-crocetin 16-O-demethyl 3-epifusicoccin J aglycon 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-butanediol 2,3-dihydroxy-3-methylbutanoic acid 2,3-dihydroxy-undec-4-enoic acid 2,4-decadienoic acid 2,5,7-trihydroxy-2-methylchroman-4-one 2,5-dihydroxyterephthalic acid 2,6-dihydroxybenzoic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-amino-6-methyldec-6-en-1-ol 2-aminoheptanedioic acid, 2-aminopimelic acid 2-deoxy-streptamine 2-hydroxy-2-ethylmalonic acid 2-hydroxyheptadec-3E-enoic acid 2-hydroxyhexadec-3-enamidic acid 2-methylbut-3-en-2-ol 23,24-dihydroxyneoruscogenin 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-formyl-rifamycin SV 3-hydroxy-6-oxo-1,4-dioxane-2-carboxylic acid 3-hydroxyheneicosanoic acid 3-methylbut-2-en-1-ol 3-[(2-aminoethyl)sulfanyl]propan-1-ol 3-α-hydroxyfusicoccin J aglycon 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol 4,14-dihydroxyhypocretenoic acid 4,6-dimethyl-2-hydroxypyrimidine 4-(2,4,22-trihydroxy-21-methyl)tetracosylphenol 4-(2-hydroxypropyl)-2,6-dimethoxyphenol 4-bromobenzoic acid 4-decenoic acid 4-methyl-5-hydroxyvaleric acid 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5-(hydroxymethyl)benzene-1,2,3-triol 5-aminopentanol 5-hydroxypentanoic acid 5-hydroxypyrogallol 6-hydroxyluteolin 6R,9R-dihydroxy-3-keto-ionol-4-ene 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid 8-epikingisidic acid aglycon 8-hydroxy-2-deoxyguanosine A aculose amycolamicin aglycon 1 Ara, Rha, Gal, Glc, Ara-Ara, Ara-Ara-Ara, Ara-Hex, Hex-Hex, Hex-Hex-Hex ascosteroside C aglycon B barrigenol R1 bis(3,4-dihydroxyphenyl)methandiol coniferol deacetylfusicoccin A aglycon deoxyloganic acid aglycon dithioethanol eriodictyol erythro-guaiacylglycerol eustomoside aglycon FC-THF aglycon fusicoccin aglycon fusicoccin H aglycon fusicoccin R aglycon gabosine E galactan (ID 31427) galactan or arabinogalactan gaudichaudioside A aglycone gaudichaudioside D aglycone glutaminol guaiacylglycerol hastatoside aglycon hexa-2E,4Z-dienoic acid hydroxytyrosol ID116250/ID116251/ID116252 indole-3-carboxylic acid ISIR-005 aglycon iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) lisianthioside aglycon maltol menthiafolic acid methyl 2-acetoxy-3-hydroxy-3-(2-methoxy-2-oxoethoxy)propanoate methyl 2S-hydroxy-2-methylmalonate mussaendoside A aglycon mussaenosidic acid aglycon N-cyclohexylglycine O-antigen (ID11207) O-linked carbamic acid olean-12-en-28-al-3β,22β,24-triol oleuropein aglycon core =SMILES O{1}[C@@H]1/C([C@@H](C{7}C(O)=O)C(C(OC)=O)=CO1)=C/C oleuropein aglycon core isomer phosphamide prenol propane-1,2-diol salicyl alcohol sebacic acid shanzhiside aglycon SILES O{1}C{2}CO < untitled 3 > < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > spermidine stillingic acid streptamine TBDPS tetraphyllin A aglycon threo-guaiacylglycerol trans-crotonic acid α-L-aculose β-D-1-deoxy-amicetose β-hydroxyhastatoside aglycon				28 24 23 20 17 15 15 12 12 11 11 10 10 9 9 7 7 7 7 7 7 7 7 6 6 6 6 6 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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	SMILES N{1}CCCCN  SMILES O={1}C(O)C1=CN=CC=C1  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5  SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O  SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1  SMILES O{3}C1={4}C(O){5}C(O)=C(C2={55}C(O){54}C(O)={53}C(O)C=C2{57}C(O)=O)C({7}C(O)=O)=C1  SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O  SMILES CC[C@@H](C){5}[C@@H](O)C{3}[C@H](O)C{1}C(O)=O  SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4  SMILES C[C@]12C{2}[C@H](O){3}[C@H](O)[C@]({23}CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5  SMILES O{8}CCC1=CC={4}C(O)C=C1  SMILES N{7}[C@@H](c1ccccc1)[C@@H](O){9}C(=O)O  SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES {2}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO  SMILES O={9}C(O)/C=C\C1=CC=CC=C1  SMILES COC(=O)/C1=C/O{1}[C@@H](O)/C(=C/{10}CO)C1C{7}C(=O)O  SMILES O={9}C(O)CCC1=CC={4}C(O){3}C(O)=C1  SMILES O={2}C(O)CCCC{1}CO    SMILES {6}C(O)CCCC{1}C(=O)O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1    SMILES    SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1  SMILES COC1=CC({7}C(O)=O)=CC={4}C1O  SMILES C/C=C/C=C(/C)\{1}C(=O)O  SMILES O={9}C(O)CCC1=CC={4}C(O)C=C1  SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C({20}CO)/C  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3    SMILES C/C=C\C=C(/C)\{1}C(=O)O    SMILES C\C=C/C=C(/C)\{1}C(=O)O  SMILES C{31}C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O  SMILES NC(=O)C(O){2}[C@H](N){1}C(=O)O  SMILES O={1}C(CCC1=CC=CC=C1)O  SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1  SMILES C/C(C)=C\CC{6}[C@@](C)(O)C=C  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@](COC(C)=O)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H]  SMILES C{20}C(O){17}[C@]3(O)CC{14}[C@]4(O){8}[C@]2(O)/C=C\{5}[C@@]1(O)C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C  SMILES CCC/C=C\{1}C(=O)O  SMILES C=C{6}C(O)(C)CC/C=C(C)/{1}C(O)=O  SMILES CCCCC{21}[C@H](O)CCC{17}[C@@H](O){16}[C@@H](O)CCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES O={1}C(O)/C=C(C)/C  SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES C/C=C/{1}C(O)=O    SMILES C/C=C/{1}C(=O)O  SMILES O={1}C(O)/C(C)=C/CC/C(C)=C/{8}CO  SMILES C/C=C\1{1}[C@H](O)O/C=C({11}C(=O)O)\[C@H]1C{7}C(=O)O  SMILES O={1}C(O)CC1=CC={54}C(O)C=C1  SMILES CC(C)/C3=C/[C@@H]2C[C@]4({15}C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2({17}CO)[C@]34{13}C(=O)O  SMILES O{4}C(C(OC)=CC({7}C(O)=O)=C1)=C1OC  SMILES O{7}[C@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES COc3cc([C@H]2Oc1c(OC)cc(/C=C/{11}CO)cc1[C@@H]2{8}CO)cc(OC){54}c3O  SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO){4}[C@@H](O)C1  SMILES O{1}C(/C({9}CO)=C/CC{6}C(C)(O)C=C)=O  SMILES O{8}C{7}[C@H](O)c1cc{4}c(O)cc1  SMILES C/C(=C/{1}C(=O)O)/CC(=O)O    SMILES C/C(=C/{1}C(=O)O)/C{5}C(=O)O  SMILES O=C(O)C{4}C(O)C{2}C(O){1}C(=O)O  SMILES C1=C{1}C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O    SMILES O=N(=O)c1cc{1}c(O)c(N(=O)=O)c1  SMILES C/C=C/C=C(C)/{1}C(=O)O    SMILES C\C=C/C=C(/C)/{1}C(=O)O  SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1  SMILES O={1}C(O)/C=C(C)/C  SMILES O=Cc1c{1}[nH]c(=O)[nH]1  SMILES C=C(C{4}CO){1}C(=O)O  SMILES O={1}C(O)/C(C)=C/CCC(C)C{8}CO  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES O={1}C(O)C{3}C(O)(C)C{5}C(O)=O  SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO){1}[C@@H](O)[C@H]3O    SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H]{3}(CO){1}[C@@H](O)[C@H]3O  SMILES O{3}[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC({21}[C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C){28}C(O)=O)(C)C)[H])[H])C    SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C  SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12  SMILES C[Si](C)(C){1}O    SMILES C{1}[Si](C)(C)O  SMILES O={7}C(O)[C@]1(O)C[C@@H](O)[C@@H](O){3}[C@H](O)C1  SMILES 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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 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CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3  SMILES CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2{28}C(O)=O)3C)4C)5[H]){3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C  SMILES CC(CCC(O)C(O){34}C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1  SMILES CC1=CC(=O)C2=C({14}CO)CC[C@@H](C{11}C(=O)O)C{4}[C@]12O  SMILES Cc1cc(C)n{2}c(O)n1  SMILES CC{28}C(O)C(C)CCCCCCCCCCCCCCCC{10}C(O)C{8}C(O)Cc1cc{1}c(O)cc1  SMILES O{4}C1=C(OC)C=C(C{8}C(O)C)C=C1OC  SMILES O={7}C(O)c1ccc(Br)cc1  SMILES CCCCC/C=C/CC{1}C(=O)O  SMILES CC({5}CO)CC{1}C(=O)O  SMILES O=C(C=C(C)O1)C2=C1{8}C={7}C(O)C={5}C2O  SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES {5}NCCCCC{1}O  SMILES O=C(O)CCC{5}CO  SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1  SMILES O=C(C1={5}C(O){6}C(O)={7}C(O){8}C=C1O2)C=C2C3=C{53}C(O)={54}C(O)C=C3  SMILES CC1=CC(CC(C)(C){6}[C@]1(O)/C=C/{9}[C@H](O)C)=O  SMILES C/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES C[C@@H]1[C@@H]2[C@@H](C({11}C(O)=O)=CO{1}[C@H]2O)CC(O1)=O  SMILES Nc3nc1c(n{8}c(O)n1[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]3    SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O  SMILES Cc1[nH]c({6}C(=O)O)c(Cl)c1Cl    SMILES C=C(CC[C@@H](C)[C@H]1C{15}[C@@H](O)[C@@]2({30}C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC{3}[C@H](O)C(=C)[C@@H]3CC4)C(C)C    SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES O{53}C1={54}C(O)C=CC({1}C(O)(O)C2=C{103}C(O)={104}C(O)C=C2)=C1  SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O  SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({15}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H]  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O  SMILES O{1}CCSSC{2}CO  SMILES O=C1C[C@H](OC2=C1{5}C(O)=C{7}C(O)=C2)C3=C{53}C(O)={54}C(O)C=C3  SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES O=C1C2=CO{6}[C@@H](O)[C@H]({9}[C@H](O){10}CO){4}[C@]2(O)CCO1  SMILES COC[C@@H]3CCC\4C{8}[C@H](O){9}[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34  SMILES O{16}C[C@@H]1CCC2/C1=C\[C@@]3(C)C({9}[C@H](O){8}[C@@H](O)[C@H]2C)=C([C@@H](C){15}CO)C{12}[C@H]3O  SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C)CC3  SMILES C[C@@H]({17}CO)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3  SMILES O=C1C({7}CO)=C{4}[C@@H](O){3}[C@@H](O){2}[C@@H]1O      SMILES C/C(=C\{15}CO)CC/C1=C(C=O)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C  SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C  SMILES NC(=O)CC{4}C(N){5}CO  SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O  SMILES C/C=C\C=C\{1}C(=O)O  SMILES O{8}CCC1=C{3}C(O)={4}C(O)C=C1    SMILES O={8}C(O)C1=CNC2=CC=CC=C21  SMILES COC[C@@H]2CCC\3C{8}[C@H](O){9}[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23  SMILES CC(C)CCCCC[C@@H](O)C{1}C(O)=O  SMILES C=C[C@@H]1[C@@H]2CCOC(C3=CO{1}[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO{51}[C@H]1O)=O)=O  SMILES O=C1C=COC(C)={3}C1O  SMILES C=CC(C)(O)CC/C=C(\C){1}C(=O)O  SMILES O=C(OC)C(OC(C)=O){3}C(O)OCC(OC)=O  SMILES O=C(OC){2}[C@@](C)(O){1}C(O)=O  SMILES C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)({3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C  SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O  SMILES O={2}C(O)C{1}NC1CCCCC1    SMILES C({1}O)(N)=O  SMILES C[C@]5(C)C{22}C(O)C4(C=O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]23C)C4C5    SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O  SMILES O=P{1}(O)(O)N  SMILES C/C(C)=C/{1}CO  SMILES C{2}C(O){1}CO  SMILES O{2}C1=CC=CC=C1{7}CO  SMILES O={1}C(O)CCCCCCCC{10}C(=O)O  SMILES C{8}[C@]2(O)C{6}[C@@H](O)C1/C{11}(C(=O)O)=C\O{1}[C@@H](O)C12    SMILES C/C(=C\{1}CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C  SMILES CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O  SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O){1}O  SMILES CCCCCCCCCCC{1}CO  SMILES OC{1}C(O)OC(CO)CO  SMILES {11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O  SMILES N{1}CCCNCCCCN  SMILES CCCCC/C=C\C=C\{1}C(=O)O  SMILES N[C@H]1{4}[C@H](O){5}[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O  SMILES CC(C)({1}[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C  SMILES N#C{1}[C@@]1(O)/C=C\CC1  SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O  SMILES C/C=C/{1}C(O)=O  SMILES C[C@@H]1O{1}[C@@H](O)/C=C\C1=O  SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(O){5}[C@]12O
Subst2	*		394	369	@Subst2	alias: another substituent
spermidine 2,4,10-trideacetyltaxol A biotine 10-hydroxyoleoside aglycon 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid carbamic acid methyl ester tyrosol 3,4,5-trihydroxysalicylic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid ethyldiamine < untitled 0 > uracil (1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxy-2-propanyl]-2-methylcyclopentanol 2-methyl-3-hydroxybutyric acid 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid 4-formyl-4-imidazolin-2-one 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 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 loganic acid aglycon maesasaponin core aglycon oleuropein aglycon core isomer pentitol plantarenaloside aglycon presenegenin protoaescigenin putranjivain A aglycon < untitled 1 > < untitled 2 > < untitled 3 > sweroside aglycon threo-guaiacylglycerol thymine uracil-5-carboxylic acid volkenin aglycon β-D-thevetose (+)-1-hydroxy-pinoresinol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2S)-liquiritigenin (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,Z)-2-aminoicos-10-ene-1,3,4-triol (3S,4R)-1-aminohexane-3,4-diol (6S,9S)-vomifoliol 1,2S,3,4-tetrahydroisoquinoline-3-carboxylic acid 1,3-propandiol 1,4-diaminobutane 1,5-pentandiol 11-hydroxy-phthioceranol 14-hydroxycretenolide 15-hydroxypentadecanoic acid 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,3-dihydroxymyristic acid 2,4,6,8-tetramethylhexacosanoic acid 2,4,6-trimethylcerotic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-(hydroxymethyl)acrylonitrile 2-(p-tolyl)ethylamine 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-hydroxy-tetrahydrofuran 2-methyl-butanoic acid 2-methylserine 2Z-foliamentic acid 3,4-dioxocyclobut-1-ene-1,2-amine 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3,5-dihydroxybenzyl alcohol 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-9-methylicosa-4,8-dien-2-ol 3S-hydroxy-L-asparagine 4-acetamido-3-hydroxy-3-methyl-5-oxoproline 4-[2-(4-cyanophenyl)vinyl]aniline 5,25-stigmastadienol 5-(hydroxymethyl)benzene-1,2,3-triol 6-deoxy-D-glycero-L-threo-4-hexosulose 6-deoxy-HexN 6-methylptaquilosin 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid 8-epihastatoside aglycon 8-phenyloctan-1-ol acetylaminofluorene akebonoic acid all-trans-crocetin amycolamicin aglycon 2 Ara, Gal, Glc, Ara-Ara-Ara, Ara-Ara-Ara-Ara, Hex-Hex, Hex-Hex-Hex arabinan (ID 31426) bellidifolin biotin 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 linker luteolin mussaendoside P aglycon mussaenosidic acid aglycon N(tele)-nitro-L-histidine neuraminic acid 1,5-lactam nicotinic acid penstemoside aglycon pentahydroxydiphenic acid pregn-5-en-3β,16β-diol-20-one repandusinic acid A aglycon side peptide chain sinapic alcohol < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > stigmasterol tetraphyllin B aglycon undecaprenol urospermal A valoneic acid α-L-cinerulose				28 10 9 7 6 6 6 5 5 5 5 5 4 4 4 4 4 4 4 4 4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES N{1}CCCNCCCCN  SMILES CC1=C2{10}[C@@H](O)C(=O)[C@@]3(C)C({1}[C@H](O){2}[C@](O)(C{13}[C@@H]1O)C2(C)C){4}[C@]1(O)CO[C@@H]1C{7}[C@@H]3O  SMILES O={1}C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12  SMILES 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 CO{1}C(N)=O  SMILES O{8}CCC1=CC={4}C(O)C=C1  SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1  SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES {2}NCC{1}N  SMILES C[C@@H](c1ccccc1){2}[C@H](N){1}C(=O)O  SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1  SMILES [H][C@](C)({10}CO)[C@@H]1C{5}[C@H](O)[C@H](C)[C@H]1{7}CO  SMILES C{4}C(O)C(C){1}C(=O)O  SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES CCCCCCCCCCC{7}C(O)C(O)C(O)C{3}C(N)C{1}C(=O)O  SMILES O=Cc1c{1}[nH]c(=O)[nH]1  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=c1{1}[nH]cc(CO)c(=O)[nH]1  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C  SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO  SMILES O{1}C1=CC={4}C(O)C=C1    SMILES C[C@H]1{5}[C@H](O)C[C@@H](C({9}CO){10}CO)[C@@H]1{7}CO  SMILES COC1=CC(C2C3COC(C4=CC(OC)={104}C(O)C(OC)=C4)C3CO2)=CC(OC)={54}C1O  SMILES C=C3{15}[C@H](O)[C@@]24CCC1[C@@](C)(C{2}[C@H](O)C[C@@]1({19}C(=O)O){18}C(=O)O)C2CC{13}[C@]3(O)C4  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES C=CC(C)(O)CC/C=C(CO)/{1}C(O)=O    SMILES {1}C(O)CCCO  SMILES N{1}C(=O)CCC2=CC=C(C(I)=C2)O  SMILES C{3}C(O){2}C(C)(O){1}C(=O)O  SMILES O{4}C1=CC={1}C(O){2}C(O)=C1  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1  SMILES C/C=C(C)/{1}C(=O)O  SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O  SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1  SMILES C=C(C{4}CO){1}C(=O)O  SMILES O=N(=O)c1cc{4}c(O)c2nonc12  SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1  SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1  SMILES C[C@]1([H])C{6}[C@](O)([H])[C@]2([H])C(C=O)=CO{1}[C@](O)([H])C12[H]  SMILES O=C1OC2=C(C=C{7}C(O)={8}C2O)C=C1  SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](C{9}CO){10}CO)C1  SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}[C@H](C{8}[C@@]2(O)C)O)[H]  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6({28}[C@H](O)O5)[C@H]4CC(C)(C)C{22}[C@@H]6O  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES CC1(C)C{22}[C@H](O)[C@@]2({28}CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC{3}[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C{16}[C@H]2O  SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1  SMILES COC1=CC(/C=C/{9}CO)=C{3}C(O)={4}C1O  SMILES O{7}[C@H](C1=CC=CC=C1)C#N  SMILES O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3{7}C(O)=O)O){57}C(O)=O    SMILES CC(C)CCCCCCCCCC{1}C(=O)O  SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@@H]2C)O  SMILES C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C{16}[C@@H](O)[C@@]4({28}[C@@H](O)O5){22}[C@@H](O){21}[C@@H]6O  SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O  SMILES OCC(O)C(O)C(O){1}CO  SMILES O=CC1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)CC[C@H]2C  SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES O={2}C(O)C1=CC(O)=C(O)C2=C1[C@@]([C@@](C[C@@]3(O)O4)({52}C(O)=O)[C@H](O5)[C@@]64[C@H](O)[C@@H](O)CO6)([H])[C@@]5(O)[C@@]3(O)O2  SMILES N{7}CC/C1=C/CN([C+](N)N)C1  SMILES O=C(NC1=O)C=C{1}N1  SMILES {1}N(C=C(C=O)N1)C1=O  SMILES O=C1C2=CO{1}[C@@H](O)[C@H](C=C)[C@]2([H])CCO1  SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O  SMILES Cc1c{1}[nH]c(=O)[nH]c1=O  SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O  SMILES N#C{1}[C@]1(O)/C=C\{4}[C@H](O)C1  SMILES CO[C@H]1[C@H](O)[C@@H](O)O{1}[C@@H](O)[C@@H]1O  SMILES O{54}C1=C(OC)C=C([C@@H]2{1}[C@@]3(O)CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)C=C1  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O  SMILES O=C1C(C=C{7}C(O)=C2)=C2O[C@H](C3=CC={54}C(O)C=C3)C1  SMILES O=C([C@]([C@](C)(O)[C@H]1OC)({6}C(N)=O)N(C)C1=O)O  SMILES CCCCCCCCC/C=C\CCCCC{3}[C@@H](O){2}[C@@H](O)[C@@H](N){1}CO  SMILES {1}NCC[C@H](O)[C@H](O)CC  SMILES O=C1CC(C)({6}[C@@](C(C)=C1)(O)/C=C/{9}[C@H](C)O)C  SMILES O={2}C(O)C2Cc1ccccc1C[C@H]2{1}C(=O)O  SMILES {1}C(O)CCO  SMILES N{1}CCCCN  SMILES {5}C(O)CCCC(O)    SMILES C=C1C(=O)O[C@]23C[C@H]1CCC({14}CO)=C2C(=O)C=C3C  SMILES O={1}C(O)CCCCCCCCCCCCC{15}CO  SMILES C{25}C(C)(O)CCC(=O){20}[C@](C)(O)C3{16}C(O)C[C@@]4(C)C2C/C=C/1C(C{2}C(O){3}C(O)C1(C)C)[C@@]2(C)CC[C@]34C  SMILES O=C1C{2}C(O)C/C={5}C1/O  SMILES CCCCCCCCCCCC(O)C(O){1}C(=O)O  SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C){1}C(=O)O  SMILES CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C){1}C(=O)O  SMILES O={9}C(C(C={7}C({8}C(O)=C1O2)O)=C1C(C({11}C(O)=O){12}C(O)=O){3}[C@H](O)C2=O)O  SMILES C=C(C#N){1}CO  SMILES Cc1ccc(C{1}CN)cc1  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1  SMILES O{2}C1OC{4}C{3}C1  SMILES CCC(C){1}C(=O)O  SMILES C[C@@](N)(CO){1}C(=O)O  SMILES O={1}C(O)/C(C)=C\CC/C(C)=C/{8}CO  SMILES {1}Nc1c({2}N)c(=O)c1=O  SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{7}C(=O)O  SMILES N{6}C{5}C(O)C{3}C(O)C{1}C(=O)O  SMILES OCc1{7}cc(O)cc(O){2}c1  SMILES O=C1{3}C(O)=C(C)OCC1  SMILES CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H]({2}N){1}C(=O)O  SMILES N{2}[C@H]({1}C(=O)O){3}[C@H](O)C(=O)O  SMILES O={1}C(O)[C@H](C(C)(O)C1NC(C)=O)NC1=O  SMILES C{4}Nc2ccc(/C=C/c1ccc(C#N)cc1)cc2  SMILES C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C  SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1  SMILES C{4}[C@H]1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O)C1=O    SMILES C/C2=C/{7}[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3  SMILES C=C{6}[C@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)CC(=O){5}[C@]12O  SMILES O{1}CCCCCCCCC1=CC=CC=C1  SMILES CC(=O){2}Nc1ccc3c(c1)Cc2ccccc23  SMILES C=C5CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5  SMILES C/C(=C\C=C\C=C(C)\C=C\C=C(C)\{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O  SMILES C=C2CC{6}[C@@H](O)[C@@H]3/C=C\[C@H](C)[C@H](C(=O)/C1=C(O)/{1}C(C(C)C)NC1=O)[C@@H]23      SMILES O{5}C1=C{7}C={8}C(C2=C1OC3=C(C2=O){1}C(O)=CC(OC)=C3)O  SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O  SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O  SMILES C=C1C{8}[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)={3}C(O)C[C@@H]12  SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES N#C{1}[C@]1(O)/C=C\CC1  SMILES {2}NCC{1}N  SMILES O={11}C(O)C1=CO{1}[C@H](O)[C@@H]2[C@H]1C{7}[C@H](O)C2=C  SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C  SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)(C)C{3}[C@H](O)C[C@]12C  SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O  SMILES CCCCCC{1}CN  SMILES COc1cc(ccc1O)CC{9}CO  SMILES CC(=O)C=C=C1C(C)(C)C{4}[C@H](O)C{2}[C@@]1(C)O  SMILES O{3}[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1  SMILES CC(C)CCCCC{1}C(O)=O  SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O  SMILES O{1}[C@H]1/C([C@H](C{7}C(O)=O)C({11}C(O)=O)=CO1)=C/C  SMILES O{5}[C@@H]1[C@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1  SMILES C(CC{2}N)C[C@@H](C(=O)N)N  SMILES CCCC({2}N){1}C(=O)O    SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O  SMILES C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@]3(C)[C@]2(C)CC[C@]45[C@H]3CC[C@@H]6[C@@]4(C[C@@H](O){3}[C@H](O)C6(C)C)C5)C)=O)=O  SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O  SMILES {2}N[C@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2){1}C(=O)O  SMILES O{2}[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1  SMILES O={1}C(O)C1=CN=CC=C1  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)C{5}C(O){6}[C@]12O  SMILES O={57}C(C1=CC(C2={6}C({5}C(O)={4}C(C=C2{7}C(O)=O)O)O)={56}C(O){55}C(O)=C1)O  SMILES CC([C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O  SMILES O={5}C(O)/C=C(\{4}C(=O)O)[C@H]1c2c(c{53}c(O){54}c(O){55}c2O)C(=O)O[C@@H]1{1}C(=O)O    SMILES COC1={4}C(O)C(OC)=CC(/C=C/{9}CO)=C1  SMILES C/C2=C/C(=O)C1(O)c4c(/C=C\C1(O)C2)c(=O)c3c(O){9}cccc3c4=O  SMILES C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\{1}CO  SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{1}C(=O)O  SMILES CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O  SMILES CCCCCCCCCCC{1}CO  SMILES CN1C(=O)C[C@@](C)(O)C1({6}C(N)=O)C(=O)O  SMILES O={1}C(O)CSCCC{7}C(O)=O  SMILES OC{1}C(O)OC(CO){4}C(O)CO  SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O  SMILES {1}c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1  SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(C)C  SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1    SMILES O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\{15}CO  SMILES OC1=C(O)C=C({107}C(O)=O)C(C2=CC(O)=C(OC3=C(O)C(O)=C(O)C=C3{57}C(O)=O)C=C2{7}C(O)=O)=C1  SMILES C[C@@H]1O{1}[C@@H](O){2}[C@@H](O)CC1=O
Subst3	*		49	44	@Subst3	alias: another substituent
dioxocyclobutylaminomethanol 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (-)-epicatechin 2,4-diaminobutanoic acid, DABA 4-azaheptane-1,7-diamine lipid A-core oleuropein aglycon core isomer POIA aglycon (+)-catechin (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol 10-hydroxyhastatoside aglycon 2-(4-fluorophenyl)ethanamine 2-(hydroxymethyl)acrylonitrile 2-hydroxy-methyl-propiononitrile 2-methyl-2-butenoic acid 2-[(carbamoylmethyl)amino]acetamide 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 3-hydroxy-3-phenylpropanoic acid 4-hydroxyphenyl-glycine 6R-menthiafolic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6S-menthiafolic acid gaudichaudioside C aglycone hexaarabinosyl motif (ID 31422) mussaenosidic acid aglycon oligoglucan secologanic acid derivative B < untitled 0 >				6 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1	SMILES    SMILES NC1C(=O)C(=O){1}C1O  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1  SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O  SMILES N{4}CCC(N){1}C(=O)O  SMILES N{1}CCCNCCCN    SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O  SMILES C/C=C\1C{1}N[C@@H]1C(=O)O  SMILES O{3}[C@@H]1[C@@H](C2=CC={54}C(O){53}C(O)=C2)OC3=C({5}C(O)=C{7}C(O)={8}C3)C1  SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O  SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)CC(=O){5}[C@]12O  SMILES N{1}CCc1ccc(F)cc1  SMILES C=C(C#N){1}CO  SMILES C{2}C(O)(C#N)C  SMILES C/C=C(C)/{1}C(=O)O  SMILES {1}NC(=O)C{2}NCC({3}N)=O  SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O  SMILES O={1}C(C{3}C(O)C1=CC=CC=C1)O  SMILES N{2}C({1}C(=O)O)c1cc{6}c(O)cc1  SMILES C=C{6}[C@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O  SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O  SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)C[C@H](O)C[C@]12C    SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O    SMILES O{1}[C@H]1C(C=C)[C@H](C{7}C(O)=O)C(C(OC)=O)=CO1  SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1({6}C(N)=O)C(=O)O
Subst4	*		10	10	@Subst4	alias: another substituent
2,4-diaminobutanoic acid, DABA (-)-epicatechin 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 3-chloro-4-hydroxyphenyl-L-glycine 3-[2-(2-ethoxyethoxy)ethoxy]prop-1-yne linker-peptidoglycan (ID 31425) < untitled 0 >				4 1 1 1 1 1 1	SMILES N{4}CCC(N){1}C(=O)O  SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O  SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1  SMILES N{2}[C@H]({1}C(=O)O)c1ccc(O)c(Cl)c1  SMILES C#CCOCCOCCOC{1}C    SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1{6}C(N)=O
Subst	*		9832	9548	@Subst	alias: another substituent
undecaprenol 2-aminopyridine O-antigen quillaic acid lineolon dolichol delphinidin digitoxigenin 3-aminopropanol O-methyl phosphamide (OHPO(NH2)OMe) bayogenin isorhamnetin genistein quinovic acid β-sitosterol astramembrangenin protein jujubogenin presenegenin des-O-methylanhydroicaritin core oligosaccharide gypsogenin medicagenic acid pelargonidin sordaricin 3,5-dihydroxydecanoic acid tigogenin protoaescigenin deacetylmetaplexigenin naringenin 25R-furost-5-en-3β,22α,26-triol pomolic acid cholesterol 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid oleandrigenin phenylethanol solasodine 25R-furost-5-en-3β,22,26-triol sarcostin aminopyridine daidzein isolineolon undecan-1,11-diol oleuropein aglycon core resveratrol ursolic acid barringtogenol C luteolin ruscogenin 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-tetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-ol gypsogenic acid pergularin primulagenin A 4-nitrophenol adenine alaninol 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 L-alaninol narthogenin propanolamine sarsasapogenin 2-aminobenzamide 5-aminopentanol biotin eriodictyol eugenol gitogenin gitoxigenin hydroquinone oleanolic acid oxytrogenin pyrocincholic acid quercetagetin strophanthidin 7,3',4'-trihydroxy-isoflavone caloporoside aglycon cis-p-coumaric acid cynanchogenin diosmetin geraniol malvidin proschiwalligenin PA3 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 cyclamiretin A duranterectoside aglycon furosta-5,25(27)-dien-1β,3β,22,26-tetrol neoruscogenin paulic acid pennogenin spergulagenic acid trans-zeatin tyrosol chichipegenin cichorigenin cotylenol hesperetin isonarthogenin isopimara-7,15-diene-3β,19-diol kudzusapogenol A nuatigenin piceol 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 neofusapyrone aglycon olean-12-en-3β,11α,16β,23,28-pentol saikogenin G tartronaldehydic acid acetal (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 10-hydroxy-oleoside aglycon 2,4-dihydroxy-6-pentadecanoylbenzoic acid 2-deoxystreptamine 23S,24S,25R-spirost-5-en-1β,3β,12β,23,24-pentol 25S-5β-furostan-3β,22α,26-triol 25S-ruscogenin 5,6,8-trihydroxy-7-amino-hexanoic amide 6-hydroxy-genistein 6E,10E,14Z-20-hydroxy-geranyllinalool acacic acid acacic acid 21,28-lactone agigenin akebonoic acid anagalligenin A ascosteroside C aglycon cannogenin chlorogenin cinnamic alcohol cleroda-3,14-dien-6S,13S-diol cyclocanthogenin DDMP demissidine ergosterol formononetin isopimara-7,15-diene-2α,3β,19-triol lipid A matairesinol mesembryanthemoidigenic acid naphthalene-1,4,5-triol olean-12-en-3β,16α,28-triol-30-oic acid olean-12-en-3β,28-diol oleoside aglycon phialotide A, B, C, D aglycon protobassic acid protoconstipatic acid purine saikogenin E sinapic alcohol soyasapogenol E tricetin (+)-pinoresinol (-)-lyoniresinol 16-hydroxyisopimar-7-en-19-oic acid 16α-hydroxymedicagenic acid 2,4-dihydroxyphenol 2,4-dinitrophenol 25S-furost-5-en-3β,22,26-triol 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid 3,4-dihydroxy-cis-cinnamic acid 4-aminobutanol 5-aminopentanol= SMILES NCCCC{1}CO 6-mercaptohexan-1-ol 6R-linalool all-trans-crocetin chrysin chrysoeriol cis-resveratrol complogenin coniferyl alcohol ginsenoside Rh2(R) aglycon glaucogenin A gymnemagenin HT2 toxin mussaenosidic acid aglycon N-(2-hydroxyethyl)-2-aminoethylphosphonic acid okanin phenolphthiocerol dimycocerosate pinoresinol priverogenin B putrescine pyridoxine rubranol saikogenin D < untitled 0 > Δ16-adynerigenin (+)-taxifolin (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (S)-convolvulinolic acid (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one 12-hydroxy-all-trans-farnesol 12-hydroxysaphenic acid 1H-indole-2,3-diol 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,4,7-trihydroxy-1,4-benzoxazine-3(4H)-one 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] 25R-5α-furostan-3β,22α,26-triol 25S-5α-furostan-2α,3β,22,26-tetrol 3β,16α,22β-trihydroxy-23-oxooleana-12-ene-28-oic acid 4-hydroxy-2-methylenebutanoic acid 4-methylumbelliferone, hymecromone 5-hydroxypyrogallol 6,7-trans-nerolidol 6-hydroxydaidzein 6-hydroxykaempferol 6R,9R-3-oxo-α-ionol 7-oxoisopimara-8(9),15-diene-3β,19β-diol alliogenin anagalligenin B aoba alcohol auramycinone betulafolienetetrol B blumenol C C13 lipid analog carbonic acid cerebronic acid chrysopanol cimigenol cis-zeatin cynafogenin dimerumic acid egonol enterobactin ergosterol = 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 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 (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 2β,23-dihydroxy-acacic acid 21,28-lactone 3,4,7,8-tetrahydroxy-ethylbenzene 3,4-dichloroaniline 3-oxo-isopimara-7(8),15-diene-19-ol 34-carboxyl-bacteriohopane-32,33-diol 4-azaoctane-1,8-diamine 4-hydroxy-benzyl-carbamate 5,5-trans-fused cyclic lactone euphane triterpene 5-hydroxy-2-(3-hydroxybutyl)-1,3,3-trimethylcyclohexene 5α-spirostan-2α,3β,6β-triol 6-allyl-1,3-benzodioxol-5-ol 6-deoxy-heptitol 6-hydroxyhexanoic acid 6-sulfanylhexanol 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxycoumarin 7-methyllumazine 8-epikingisidic acid aglycon 8E-decaene-4,6-diyn acrylic acid allo-murolic acid betanin carnemycin A, B, C aglycon cerevisterol cincholic acid CoA (substituted at S) collinsogenin coroglaucigenin damarenediol II debenzoylpaeoniflorigenin digoxigenin gossypetin hispidulin hosenkol A lariciresinol laricytrin limocitrin liquiritic acid mogrol naphthalene-1,8-diol neogitogenin olean-12-en-2β,3β,16α,24-tetrol-28-oic acid olean-12-en-3β,16β,22β,24-tetrol periplogenin protobassic acid28 rotundic acid saikogenin B saikogenin C schidigeragenin C < untitled 2 > < untitled 3 > < untitled 4 > stemphol stillingic acid swertiamarine aglycon tenacigenin B viburtinoside II aglycon (+)-isolariciresinol (-)-rhododendrol (2S,3R,4E,8Z)-2-aminooctadeca-4,8-diene-1,3-diol (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (3R)-3-hydroxy-5-phenylpentanoic acid (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (6S,9S)-vomifoliol (E,E)-farnesol (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (S)-4-hydroxymandelonitrile 1,4-dihydroxy-2-cyclopentene-1-carbonitrile 1-methyl -D-prolinamide 11-chloroarcyriaflavin A 125I Bolton-Hunter reagent 13-hydroxy-4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 13-hydroxymethyl-betolide 15-hydroxysarsasapogenin 16-epi-acacic acid 21,28-lactone 16-hydroxynorisopimar-7-en-4-ol 16α-hydroxygypsogenic acid 16α-hydroxyisolineolon 17-hydroxy-ricinoleic acid 18R-hydroxydihydroalloprotolichesterinic acid 18S-hydroxyneodihydroprotolichesterinic acid 19-hydroxyisopimara-7,15-dien-3-one 19-oxo-dammar-24-en-3β,20S-diol 1α,3β,16α,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,16β,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,24ξ,31-tetrahydroxy-24ξ-methyl-cycloartan-28-oic acid 2,2-dihydroxypropane 2,3,4-trihydroxybutanoic acid 2,3-dihydroxybenzoic acid 2,4,7-triamino-5-hydroxy-octane-1,8-dioic acid 2,6-dihydroxybenzoic acid 2'-hydroxybenzyl ester 2-heptyl-4,6-dihydroxybenzoic acid 20R-protopanaxatriol 20S,25-epoxy-dammaran-3β,6α,12β,24α-tetrol 21-deoxytrillenogenin 23-hydroxylongispinogenin 25R-furost-5-en-3β,17α,22,26-tetrol 25S-furost-5-en-3β,22α,26-triol 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid 2α,3α-dihydroxy-19-oxo-olean-12-en-28-oic acid 2α,3β,19α-trihydroxy-urs-12-en-23,28-dioic acid 3',4',5'-tridemethylpodophyllotoxin 3,7,11-trimethyl-dodeca-2E,6E,11S-dien-1,12-diol 3-O,23-methylenolean-12-en-3β,16α,23α-triol-28-oic acid 3β-tomatid-5-enol 4'-hydroxyflavanone 4,4'-diapolycopenedioic acid 4-(1,2-dihydroxyethyl)benzene-1,2-diol 4-(2-hydroxyethyl)-resorcinol 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol 4E,8E-sphingadienine-C18 5,6,7,8-tetrahydroxycoumarin 5,6-dihydrolineolon 5,7,8-trihydroxycoumarin 5,7-dihydroxy-2-isopropylchromone 5α-spirost-25(27)-en-1β,3α-diol 6,8-dihydroxy-3-hydroxymethylisocoumarin 6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid 6S-linalool 6α-hydroxygeniposidic acid aglycon 6β-hydroxy-boschnaloside aglycon 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxyflavone 8-aminooctyl-BODIPY conjugate 8-epidesacylcynaropicrin adynerigenin arabinogalactan arcyriaflavin A asperuloside aglycon azide brassinolide camelliagenin A campesterol castasterone catechol cis-miyabenol C clerosterol colletobredin aglycon conduritol F coniferol core oligosaccahride curcumin deacetylnomilinic acid deoxyneofusapyrone aglycon digitalis-like aglycon epicoccamide aglycon epipyrone aglycon F-16438 A aglycon halorosellin B aglycon hederagenin hexadecanol hirsutanonol hosenkol B hovenolactone hypoxanthine ilexosapogenin A indigotide B aglycon indigotide G, H aglycon lucidin lumichrome lunalide aglycon macrophyllosaponins aglycon maesasaponin core aglycon malbrancheogenin N-methyl-4-propyl-L-proline N6-isopent-2-enyladenine neotigogenin neriumogenin A nortangeretin olean-12-en-3β,11α,16α,23,28-pentol olean-12-en-3β,22β-diol-29-oic acid p-coumaric alcohol p-coumaryl alcohol pelargonin phenylethane-3,4,7,8-tetrol phloroglucinol polycavernoside A aglycon pregn-5-en-3β,20α-diol pregna-5,16-dien-1β,3β-diol-20-one serratagenic acid siaresinol < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > soladulcidine spinasta-7,22-diene strictosidinic acid aglycon syringaresinol syringetin thiophenol trans-zeatin (9-protonated) tricin urospermal A vanillic acid virescenoside V, Z14 aglycon vomifoliol woorenoside I-IV aglycon zearalenone γ-rhodomycinone (+)-abscisic acid (+)-corynomycolic acid (+)-fraxiresinol (+)-lariciresinol (+)-lyoniresinol (+)-medioresinol (+)-oleuropeic acid (+)-rhododendrol (+/-)-abscisic acid (-)-dehydrodiconiferyl alcohol (-)-olivil (20L,25R)-spirost-5-ene-3β-ol (20R,25R)-spirost-5-ene-3β-ol (22E)-ergosta-7,22-diene-3β,5α,6β-triol (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (25R)-5β-spirostan-3β-ol (25S)-furost-5-en-1β,3β,22,26-tetrol (2E,6E)-2,6-dimethyl-1-hydroxyocta-2,6-dien-8-ol (2R)-2-(1H-indol-3-yl)propanoic acid (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (3R)-oct-1-en-3-ol (3R,5R)-3,5-dihydroxydecanoic acid (3S,5R,6S,7E,9R)-5,6-epoxy-3,9-dihydroxy-7-megastigmene (3β,5β,25S)-furost-20(22)-en-3,26-diol (4S)-4,5,8-trihydroxytetralone (R)-peucedanol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (αR)-α,3,4,2',4'-pentahydroxydihydrochalcone 1-hydroxy-6R-linalool 1-hydroxymatairesinol 10-hydroxyoleoside aglycon 11(S)-convolvulinolic acid 14R,17S,20ζ,22R-14,20-epoxy-1-oxo-witha-5,24-dien-3β,15α,17-triol-olide 15-deoxoeucosterol 16α-hydroxy-olean-12-en-30,28β-lactone 16α-hydroxy-protobassic acid 18S-hydroxydihydroprotolichesterinic acid 19-hydroxyicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic acid 1H-indole-3-acetonitrile 2',3,4,4'-tetrahydroxychalcone 2',4',7-trihydroxy-8-[2-hydroxyethyl]-(2S)-flavan 2'-hydroxy-genistein 2,3,4,6,7-pentahydroxy-9,10-dihydro-phenanthrene 2,3-butanediol 2,3-dihydro-S-menthiafolic acid 2,4,6-trihydroxyacetophenone 2,4-dihydroxybenzophenone 2,4S,6S,8S-tetramethyl-tetracos-2E-enoic acid 2,7-dihydroxy-1,4-benzoxazine-3(2H)-one 2-(1,2-dihydroxyethoxy)propane-1,3-diol 2-(2-hydroxyphenyl)-ethanol 2-(4-trifluoroacetamido-phenyl)ethanol 2-amino-2-deoxy-2-C-methyl-pentonic acid 2-hydroxylaminodinitrotoluene 2-methylbenzene-1,4-diol 20,25-epoxy-3β,6α-dihydroxycycloartane-16β,24α-diol 20-hydroxyecdysone 20R,24R-24,25-epoxy-3β,11β-dihydroxy-9,19-cyclolanost-7-en-16,23-dione 21β-hydroxyursolic acid 22-oxo-olean-12-en-3β,24-diol-29-oic acid 24-hydroxy-glycyrrhetic acid 25-hydroperoxydammar-23-en-3β,12β,20S-triol 25R-5α-furostan-2α,3β,6β,22,26-pentol 25R-5α-furostan-3β,6β,22,26-tetrol 25R-5α-spirostan-1β,3β-diol 25R-5α-spirostan-3β,6β-diol 25R-furost-5,20(22)-dien-3β,26-diol 25R-spirost-5-en-3β,14α-diol 25R-spirost-5-en-3β,23S-diol 25S-5α-furost-20(22)-ene-2α,3β,26-triol 27-hydroxyoleanolic acid 28-norolean-12-en-3β,18β-diol-16-one 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 2β,3β,16α,23-tetrahydroxyolean-12-ene-28-oic acid 3,15,16-trihydroxyhexadecanoic acid 3,4,5-trihydroxybenzoic acid 3,4-dichlorophenol 3,5,7-trihydroxychromone 3,7β-dihydroxy-18β-glycyrrhetinic acid 3-(6-hydroxybenzofuran-5-yl)-propionic acid 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate 3-hydroxy-13E-eicosenoic acid 3-hydroxy-26-oxo-kijanolide 3-hydroxy-5-methyl phenol 30-oxo-3β,13β,28-epoxy-16α,22β-oleananetriol 3R-hydrangenol 3S-hydrangenol 3β,13β,28-epoxy-16α,30-oleananetriol 3β,16α-dihydroxy-26-amino-5α,25ξ-cholestan-22-one 3β,20S,23S,30-tetrahydroxydammar-24-en-16-one 3β,24β-trihydroxy-21,23:22,28:26,28-triepoxy-5α-stigmasta-8(9),14(15)-dien 3β,6α,16β,25-tetrahydroxycycloartane 3β-hydroxyurs-20-en-28-oic acid 4,15'-dihydroxyfarnesyltoluquinol 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-enol 4-(hydroxymethyl)phenol 4-hydroxy-benzyl-thiocarbamate (Z) 4-hydroxylaminodinitrotoluene 5,25-stigmastadienol 5,6,7,2'-tetrahydroxyflavone 5α-oleandrigenin 5β-spirostan-3β-ol 6,3',4'-trihydroxyflavanone 6,4'-dihydroxyflavanone 6,7,8-trihydroxycoumarin 6-hydroxyflavone 6-hydroxypurine 6E,10E,14Z-20-hydroxy-3S-geranyllinalool 6R,9S-3-oxo-α-ionol 7,4'-dihydroxyflavone 7,9,10-trixydroxy-3R-methyl-1H-3,4-dihydronaphtho-[2,3c]-pyran-1-one 7-hydroxy-4-methylcoumarin 7-hydroxycoumarin (umbelliferone) 7-hydroxyflavanone 8-hydroxydeca-2E,4Z-dienoic acid 8-hydroxygeraniol 9,11-dehydromanogenin 9-decen-1-ol abrusogenin acovenosigenin adinaic acid adipic acid ajugol aglycon aloesin aglycon alternariol anemarrhenasaponin I aglycon antirrhinoside aglycon asiatic acid azukisapogenol blumenol bredemolic acid bupleurogenin A burnettramic acid A aglycon camelliagenin E cinnamyl alcohol citronellal conduritol A cosmosporaside C, D, E aglycon crotonic acid cynajapogenin A cytogenin damarenediol I dammar-23-en-3β,6α,12β,20S,25-pentol dammaran-3β,6α,12β,20S,24,25-hexol deoxyfusapyrone aglycon dihydrozeatin (9-protonated) diorcinol diphyllin dodecan-2S-ol ECA (ID 32158) eicosanol epicoccamide A, B, C aglycon epitrillenogenin eschweilenol C aglycon esculetin euphane-type triterpene euxanthone fisetin fomitoside H, I aglycon fomitoside K aglycon fridamycin E gibberellin A34 glaucogenin C glucobrassicin aglycon helminthosporoside aglycon hexadecan-1,16-diol hexan-1,6-diol hormodin hosenkol C isorhamnetinPosition isosakuranetin kijanolide L-mandelonitrile L-threonic acid 1,4-lactone lotogenin lup-20(29)-en-3α-ol-23,28-dioic acid magnolol manogenin marmesin medicarpin metacrylic acid morin morolic acid mussaendoside A aglycon N6-benzyladenine neoglucobrassicin aglycon neohecogenin neriumogenin B neurosporaxanthin nicotinic acid nitrous acid norathyriol O-(4-nitrobenzyl)hydroxylamine O-antigen (ID 29298) octadecane-1,2-diol olean-11,13(18)-dien-3β,24-diol-30-oic acid olean-12-en-3β,16α,22α,23,28-pentol OPS linker orellanine orobol ouabagenin p-hydroxystyrene parietin patriscabrol peonidin 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 R1-barrigenol-23-oic acid ramamone rel-5-deoxy-(2R,3R,11S)-clitoriacetal rubrofusarin schidigeragenin A scopoletin shanzhiside aglycon silybin A silybin B skullcapflavone I skyrin < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > < untitled 18 > < untitled 19 > soyasapogenol B spirolaxine spirost-5-en-3β,14α-diol surculoside aglycon syringic acid tamarixetin taxifolin timosaponin E1 aglycon toralactone tracheloside aglycon trans-resveratrol uracil virgineone aglycon wistariasapogenol A α-ilexanolic acid α-mycolic 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,5E,9Z)-5,9-sphingadienine-C19 (2S,3S,4R,8E)-2-amino-8-octadecene-1,3,4-triol (2S,4R)-dihydroxypentanoic acid 1,4-lactone (2Z)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2Z,5Z,8Z)-3,6,9,13-tetramethyltetradeca-2,5,8,12-tetraen-1-ol (3',4'-dihydroxyphenyl)butan-2-one (3R,6R)-trans-linalool-3,6-oxide (3R,6S)-cis-linalool-3,6-oxide (3S)-3,7-dimethyl-7-hydroxyoct-5-enol (3S,5R,6S,9R)-megastigmane-3,9-diol (3S,6R)-cis-linalool-3,6-oxide (3S,6S)-trans-linalool-3,6-oxide (3β,12β,20E)-3,12-dihydroxydammara-20(22),24-dien (3β,5α,25S)-3-hydroxyspirostan-12-one (3β,7S,12β,20S)-3,7,12,20-tetrahydroxydammar-5,24-dien (4-hydroxybenzyl)carbamothioic O-acid (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarboxylic acid (4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-enone (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (5E,3R)-3,7-dimethyl-1,5-octadiene-3-ol (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (5S)-5-hydroxy-7,7-dimethyl-4,5,6,7-tetrahydro-3H-isobenzofuran-1-one (E)-3-(4-hydroxy-1-benzofuran-5-yl)prop-2-enoic acid (E)-4-hydroxy-2-(hydroxymethyl)but-2-enenitrile (E)-5-(3,5-dihydroxystyryl)benzene-1,2,3-triol (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (E)-caffeyl alcohol (HOCH2)2CHOCH(OH)CH(NHAc)CH2OH N-(1-((1,3-dihydroxypropan-2-yl)oxy)-1,3-dihydroxypropan-2-yl)acetamide (R)-2,7-dimethyloct-6-en-1-ol (R)-3,7-dimethyloct-6-en-1-ol (R)-3-hydroxy-undecanoic acid (R)-4-hydroxymandelonitrile (R)-4-hydroxyphenyl-2-butanol (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (S)-3,7-dimethyloct-6-en-1-ol (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (S)-4-hydroxyphenyl-2-butanol (S)-torosachrysone (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (Z)-2-((4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6R)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(2-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (Z)-3-hexenol (Z)-3-hydroxy-3-phenyl-N-(sulfooxy)propanimidothioic acid (Z)-6-hydroxyaurone 1',2-binaphthalen-4-one-2',3-dimethyl-1,8'-epoxy-1,4',5,5',8,8'-hexaol 1,2,12-trihydroxycalamenene 1,2,14,19-tetrahydroxyabietatriene 1,2,3,4,5,7-hexahydroxyxanthone 1,2-dehydrovirgineone aglycon 1,27-septacosandioic acid 1,3,5,6-tetrahydroxyxanthen-9-one 1,3,5,8-tetrahydroxyxanthone 1,3-dihydroxy-4-(1,1-dimethyl-2-propenyl)benzene 1,5,9-epideoxologanic acid 1,8-dihydroxy-11-methylanthron 1-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-(7-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-cyano-1-hydroxy-2-cyclopentene 1-methylindolyl-3-acetothiohydroximate 1-naphtol 1-oleoyl-2-{12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-[phospho-rac-(1-glycerol)] 1-tetradecanol 10-amino-1-carboxy-3,4,6-trihydroxyphenanthrene lactam 10-amino-1-carboxy-3,4-dihydroxyphenanthrene lactam 10-hydroxymajoroside aglycon 11,14-icosadienoic acid 11-cyclohexylundecanoic acid 11-deoxoglabrolide 11-deoxyglycyrrhetic acid 11-hydroxy-7,9,13-hexadecatrienoic acid 11βH,13-dihydro-zaluzanin C 12-hydroxyjasmonic acid 12β-hydroxycimigenol 13-cis-crocetin 13-hydroxy-9,11,15-octadecatrienoic acid 14-hydroxy-isomargaric acid 15,16-dihydroxyisopimar-7-en-19-oic acid 15-acetyl-4-deoxynivalenol 15-hydroxygermacra-1(10),4,11(13)-trien-(l2,6):(14,8)-diolide 16-hydroxyisopimar-6,8(14)-dien-19-oic acid 16-methylnonadecanoic acid 16α-hydroxy-23-deoxyprotobassic acid 17(20)-dehydrocryptogenin 17-hydroxyoctadec-9E-enoic acid 17β-pregn-5-en-3β,8β,12β,14β,15β-pentol-20-one 18-hydroxylinoleic acid 1α-hydroxy-ent-13-epi-manoyl oxide 2'-methoxy-4,4',6'-trihydroxychalcone 2,2',3-trihydroxy-hexane-1,6-dioic acid 2,2,2-trifluoroacetic acid 2,2-dimethyl-2H-chromen-7-ol 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid 2,2-dimethylchromen-6-ol 2,3,4-trichlorophenol 2,3,6-trichlorophenol 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-dichlorophenol 2,3-dioxopropanoic acid acetal 2,4,5-dichloroaniline 2,4,5-trimethylresorcinol 2,4,6-trichlorophenol 2,4,7-triamino-5-hydroxyoctandoic acid 2,4-dichloroaniline 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one 2,4-dihydroxy-5-chloro-6-propyl-phenol 2,4-dihydroxy-5-chloro-6-propylphenol 2,4S-dimethyl-docos-2E-enoic acid 2,5,6-trimethylresorcinol 2,5-dichlorophenol 2,5-dideoxy-2,5-imino-DL-glycero-D-manno-heptitol 2,5-dimethylresorcinol 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,14-triol 2,6-naphthalenediol 2-(hydroxymethyl)-3-propylphenol 2-(hydroxymethyl)-4-nitrotoluol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-azidoacetic acid 2-azidoethanol 2-chloroacetic acid 2-deoxyschidigeragenin C 2-ethyl-3-methylmaleimide 2-hydroxy-3-methylpentanoic (isoleucic) acid 2-hydroxyoctadeca-6,10-dienoic acid 2-methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol 2-octyl-4,6-dihydroxybenzoic acid 2-oxindole-3-acetic acid 2-oxo-uncargenin A 2-[4-(hydroxymethyl)triazol-1-yl]ethanol 20-hydroxyicosa-5Z,8Z,11Z,14Z-tetraenoic acid 20S,24S-epoxy-dammaran-3β,6α,12β,25,26-pentol 20S-isocholesterol 20β-carboxy-30-norolean-11,13(18)-dien-3β-ol 20β-olean-12-en-3β,23-diol-28,29-dioic acid 21-hydroxycimigenol 22-dihydroergosterol 22R,25-epoxy-9,19-cyclolanosta-3β,16β,24S-triol 22R-21R,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-21S,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-witha-5,24-dien-1α,3β,20R-triol-olide 22S,25R-spirost-5-en-26-one-3β,15α,23R-triol 22S-3β,16α,29-trihydroxy-cycloart-24-en-26,22-olide 22α,25R-spirosol-5-en-3β,23S-diol 22α-hydroxyoleanolic acid 22β-solasodine 23-acetylsolanidine 23-hydroxyursolic acid 23-oxo-olean-12-en-2β,3β-diol-28-oic acid 24-hydroxy-11-deoxoglycyrrhetic acid 24S,25S-spirostane-2α,3β,5α,6β,24-pentol 25R-17,23-epoxy-3β,23S,31-trihydroxy-lanost-8-en-26-oate 23,36-lactone 25R-5α-furostan-2α,3β,22α,26-tetrol 25R-5α-furostan-3β,6α,22,26-tetrol 25R-5β-furostan-2β,3β,22,26-tetrol 25R-5β-furostan-3β,22,26-triol 25R-5β-furostan-3β,22α,26-triol 25R-cholest-5-en-3β,16β,22,22',26-pentol 25R-furost-5-en-2α,3β,22α,26-tetrol 25R-furostan-1β,2β,3β,4β,5β,22,26-heptol 25R-furostane-2α,3β,5α,6β,22,26-hexol 25R-spirost-5-en-2α,3β-diol 25S-5α-furostan-3β,22α,26-triol 25S-5α-spirostan-2α,3β,6β-triol 25S-spirost-5-en-2α,3β,24S-triol 25S-spirost-5-en-3β,17,24R-triol 27-deoxyacetylacteol 27-hydroxyursolic acid 28-norolean-12-en-2β,3β,17,23-tetraol-16-one 2E,4E-decadienoic acid 2E-decaene-4,6-diyn 2R-hydroxy-tetracos-17Z-enoic acid 2R-hydroxynonadecanoic acid 2R-hydroxytricosanoic acid 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid 2R-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid 2S,17,18S,22R-tetrahydroxyhexacosanoic acid 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid 2α,3β,19α-trihydroxy-urs-12-en-24,28-dioic acid 2β,3β-dihydroxy-30-norolean-12,20(29)-diene-23,28-dioic acid 3'-prenylapigenine 3,15α-dihydroxy-18β-glycyrrhetinic acid 3,16-dihydroxyhopane 3,4,5-trichloroaniline 3,5,6,7,8,4'-hexahydroxyflavone 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) 3,5-dihydroxycinnamic acid 3,6-diisopropylpyrazine-2,5-diol 3,7,11,15,19,23,27-heptamethyl-octacosa-2E,6E,10E,14E,18E,22E,26-heptaen-1-ol 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 3,7,11,15-tetramethylhexadeca-2Z,6E,10E,14-tetraen-1-ol 3,7,11,15-tetramethylhexadeca-2Z,6Z,10Z,14-tetraen-1-ol 3,7,11-trimethyldodeca-2Z,6E,10-trien-1-ol 3,7-dimethylocta-2Z,6-dien-1-ol 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-(4-hydroxy-1-benzofuran-5-yl)propanoic acid 3-beta-hydroxy 16,17-alpha-epoxypregnenolene 3-deoxyhexitol 3-hydroxy-2-Methyl-[S-(R,R)]-butanoic acid 3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21E-enoic acid 3-hydroxy-dihydro-β-ionone 3-hydroxymethyl-2(5H)-furanone 3-methoxy-1,4-hydroquinone 3-methoxy-8-methylnaphthalene-1,2-diol 3-methoxyindole 3-methyluracil 3-oxo-20(S)-protopanaxatriol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 3-phenylpropan-1-ol 3R,5R-dihydroxydecanoic acid 3R-thunberginol I 3S,11S-ipurolic acid 3S-phyllodulcin 3S-thunberginol I 3α,11α-dihydroxylup-20(29)-en-28-oic acid 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid 3β,20-dihydroxylupan-28-oic acid 3β,21β,24-trihydroxy-22-oxoolean-12-ene 3β,23-dihydroxy-urs-12-en-28-oic acid 3β,24β,26,28α-tetrahydroxy-22,28-epoxy-5α-stigmasta-8(9),14(15)-dien-21,23-lactone 3β,4α,16α-trihydroxy-23-norolean-12-en-28-oic acid 3β,7β,16β-trihydroxycholest-5-en-23-one 3β-hydroxymanool 4',5'-dihydro-4'-hydroxyascochlorin 4,4'-dihydroxybenzophenone 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol 4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 4-(aminosulfonyl)-7-thio-2,1,3-benzoxadiazol 4-aminophenol 4-chlorothiophenol 4-deoxynivalenol 4-formyl-4-imidazolin-2-one 4-hydroxy-1,8-cineole 4-hydroxy-2,5-dimethylfuran-3(2H)-one 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile 4-hydroxybenzoic acid 4-hydroxybenzyl cyanide 4-hydroxyphenylpyruvic acid 4-imino-1,4-dihydro-3-pyridinecarboxylic acid 4-methyl-7-hydroxycoumarin (4-methylumbelliferone) 4-methylthiobutylthiohydroximate 4-methylumbelliferone 4-OH-glucobrassicin 4-oxo-β-ionol 4-oxonicotinamide 4β,23S-17,23-epoxy-3β,22β,28-trihydroxy-27-norlanost-8-en-24-one 5,4'-dihydroxyflavone 5,4'-dimethoxy-3'-prenylbiochanin 5,6,8-trihydroxy-3-methylisocoumarin 5,6-epoxy-9-hydroxyionol 5,7,2',6'-tetrahydroxyflavone 5-allylbenzene-1,2,3-triol 5-alpha-cholestan-3-beta-ol 5-heptylresorcinol 5-nitropyridone 5α,22R,25S-6-oxo-22,26-epoxycholestan-7-en-3β,26R-diol 5α-furost-25(27)-en-1β,3α,22,26-tetrol 5α-furosta-25(27)-en-1β,3β,22,26-tetrol 5α-lanosta-8,24-diene-3α,21-diol 5α-pregnan-3β,14β,20-triol 5β-furostan-3β,22α,26-triol 6'-hydroxynorkurarinone 6,10-dihydroxy-3,9-diketo-ionol-4-en 6,7-dihydroxy-dihydrolinalool 6,8-dihydroxy-3-methylisocoumarin 6-(3-hydroxybutyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid 6-gingerdiol 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one 6-hydroxyflavanone 6-methyllumazine 6S-menthiafolic acid 6β,23-dihydroxytormentic acid 6β-hydroxyhovenic acid 6β-hydroxyipolamide aglycon 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one 7,8-dihydroxyflavone 7-desmethyldeoxyneofusapyrone aglycon 7-hydroxy-2-(2-phenylethyl)chromen-4-one 7-hydroxyugandoside aglycon 7-oxo-phenylethane-3,4,8-triol 8,14-seco-pregn-6-en-3β,5β,12β,17α,20S-pentol-8,14-dione 8-azido-octanol 8-chloranyl-6-hydroxy-2-(2-phenylethyl)chromen-4-one 8-epi-torilolone 8-epiloganic acid aglycon 8-epitecomoside aglycon 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid 8Z-hexadecenoic acid 9-dehydroxyeurotinone 9-fluorenylmethoxycarbonyl (Fmoc) 9-hydroxy-(10E,12Z,15Z)-10,12,15-octadecatrienoic acid 9Z,12Z,15Z-octadecatrienoic acid abutiloside D,F aglycon abutiloside E,G aglycon acetamide acremonin A acteol akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon aleurodiscal aglycon alpha-zearalenol Am,1-cyclo-D-ManaN3NAmA amycolamicin aglycon 1 anagalligenone anagalloside B aglycon apigenin apocynol A aquayamycin-type angucycline arbortristoside A, C aglycon arjunolic acid asperflavin aspergillusene A astraisoflavan astrapterocarpan atractyligenin avenacin A aglycon core avenacin B aglycon core bacopasaponin aglycon = SMILES C/C(C)=C\[C@H]6C{18}[C@](C)(O)C4C3CCC2[C@@]1(C)CC{3}[C@H](O)CC1CC[C@@]2(C)[C@]35CCC4(OC5)O6 barbatoside aglycon benzylacetothiohydroximate beta-sitosterol beta-zearalenol betulaheptaprenol biochanin A biotin-PEG6-amine bonaspectin aglycon core brassicasterol caflanone calotropagenin caralasigenin cardamonin carnemycin H aglycon catalpol aglycon cholest-5,24-diene-1β,3β,16β,22S-tetrol cholest-5-ene-3β,16β,22S-triol chondrillasterol chromane moiety cimiracemoside F,G aglycon cirsimaritin cis-pentaprenol (4cis, 0trans) citral colleflaccinoside aglycon colletotrichamide A aglycon colletotrichamide B aglycon colletotrichamide C aglycon colletotrichamide D aglycon colletotrichamide E aglycon coniferyl aldehyde corotoxigenin corynomycolic acid coumestrol cucurbit-5-en-3β,22S,23R,24R,25-pentol cucurbitacin I cyclogalagenin cytosine C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 dammar-25-en-3β,12β,20S,24S-tetrol dammaran-3β,12β,20S,24,25-pentol deacetyl 16-dehydropregnenolone deacetylasperulosidic acid aglycone deacetylipecoside aglycon deacetylnomilin decaprenol decarboxyhydroxycitrinone dehydrodiconiferyl alcohol dehydroepiandrosterone demethylalangiside aglycon dendranthemoside B aglycon dermocybin di(2-hydroxyethyl)amine dictamnoside A aglycone dictamnoside B aglycone dihydroconiferyl alcohol dihydroferulic acid dihydrosarcostin diplazioside VII aglycon diplopimarane djalonensone dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon dumortierigenin echioidinin elaeicolaside A aglycon elenolic acid derivative emodinanthrone epi-holacurtine aglycon epi-vogeloside aglycon epicoccamide D aglycon ergostane dimer erinacine Q aglycon etoposide eupteleogenin eustomorusside aglycon exophilin A1 fagomine fraxinol furost-5-en-3β,14α,22R,26-tetrol furost-5-en-3β,14α,22S,26-tetrol furost-5-ene-3β,22,26-triol fusicoccin H aglycon fusicoccin Q aglycon gagaminin galactomannan galiridoside aglycon 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 hederatriol hellebrigenin heptaprenol (4cis, 2trans) herbacetin hesperetin dihydrochalcone hexadec-7E-enoic acid holacurtine aglycon holocalin hongguanggenin honokiol hydroquinone TIIA hydroxyphthioceranic acid hydroxyphthioceranoic acid hyenic acid hypoxyloside G aglycon hyrcanoside aglycon icariside B1 aglycone icariside B2 aglycon ilexgenin B indigotide A aglycon indole-3-acetate indole-3-carbaldehyde indole-3-carboxylic acid indole-3-propionate indole-3-pyruvic acid iridoid glycoside iriflophenone irilone isobutanol isocoumarin moiety isoferulic acid isomacedonic acid isonuatigenin isopatriscabrol isopentenyladenine isoxanthohumol jatropham joazeiroside A,B aglycon judaicin jujubogenin20 julibrogenin C katacine khafrefungin aglycon kijolanitol kinetin kinoin A kolokoside A aglycon kolokoside B aglycon kolokoside C aglycon kolokoside D aglycon l-borneol L-erythro-biopterin labdane-type diterpene 1 laetiposide E aglycon lamiridoside aglycon Lewis (x/y) antigen-O-antigen Lewis (y) antigen-O-antigen ligustaloside aglycon ligustroside aglycon linalool lipid-linked oligosaccharide lisianthioside aglycon litocholic acid lupa-12,20(29)-dien-3,28-diol maackiain machaerinic acid γ-lactone maclurin macrosporin maesopsin malsteroside A, B aglycon malvidin-4-vinylcatechol mayoside aglycone melittoside methyl (R)-2-hydroxypropanoate methylazoxymethanol methylophiopogonone A moracin M morusin mycophenolic acid mycosporine myrothecoside aglycon myxol N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine N-(4-aminobutyl)-2,3-dihydroxypropanamide N6-isopent-2-enyladenine (9-protonated) naphtalene-1,6-diol naphthalen-1,8-diol naphthaleneacetate narciclasine naringenin chalcone NBD-ceramide (6-{[(N-7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]caproyl}sphingosine) nepetin neuraminic acid 1,5-lactam norlichexanthone noroleanolic acid notoginsenic acid novobiocin O-antigen (ID 3580) O-polysaccharide (ID 22025) O-side chain antigen (ID 332) obacunone olean-11,13(18)-dien-3β-ol-30-oic acid olean-12-en-2β,3β-diol-28-oic acid olean-12-en-3β,21α,24-triol-29-oic acid olean-12-en-3β,23-diol-22-one olean-9,12-dien-3β,21α,29-triol olean-9,12-dien-3β,21β,29-triol olean-9,12-dien-3β,21β-diol-29-oic acid oligoporin A aglycon oligoporin B aglycon oligoporin C aglycon olomoucine oroxylin A orthosporin p-anisyl alcohol p-azidobenzoic acid p-coumaryl aldehyde pantoyllactone penstemoside aglycon pentaprenol (2cis, 2trans) pentologenin peptide phenolic phenylacetohydroximate phenylpropanothiohydroximate phenylpropanoxyhydroximate phialotide E aglycon phlomoside A aglycone phyllanthurinolactone aglycon phyllanthusol aglycon core phytolaccagenin picloram pierisformoside D-E aglycon pierisformoside F aglycon polycavernoside B aglycon polypeptide polyteichoate (ID 30451) pratensein pregn-5-en-3β,14β-diol-20-one pregn-5-en-3β,16β,20R-triol pregnan-3β,14β,15β,16α-tetrol-4-one pregnenolene protobioside aglycon protopanaxatriol questin R-(-)-5-hydroxymellein 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 securigenin serotonin sesquiterpene 1 sexangularetin shanzhiside aglycon11 siaresinolic acid sinapyl alcohol sinapyl aldehyde < untitled 20 > < untitled 21 > < untitled 22 > < untitled 23 > < untitled 24 > < untitled 25 > < untitled 26 > < untitled 27 > < untitled 28 > < untitled 29 > < untitled 30 > < untitled 31 > < untitled 32 > < untitled 33 > < untitled 34 > < untitled 35 > < untitled 36 > < untitled 37 > < untitled 38 > < untitled 39 > < untitled 40 > < untitled 41 > < untitled 42 > < untitled 43 > solanesol solaverol A sominone sophoricoside sordarin C aglycon sordarin E aglycon sphinga-4E,8E-dienine spirosta-5,25(27)-dien-1β,2α,3β-triol spirosta-5,25(27)-diene-1β,3β,21,23S,24S-pentol sporormielloside aglycon sporuloside aglycon stauntogenin strictosamide aglycon styron taraxastane-3β,16β,20β-triol taraxastane-3β,20β,28-triol taurine terminolic acid testosterol tetradecane-1,13-diol tetrangomycin tetraphyllin B aglycon thalicogenin A1 thalictoside C aglycon thomandertriol threo-syringoylglycerol thunberginol I tibeticoside aglycone torosachrysone trans-p-menthane-7,8-diol transandrosterone trichobrasilenol triclosan trillenogenin triptotriterpenic acid B tumascone B ugandoside aglycon7 unidentified 12-hydroxytridecenoic acid unidentified macrolide unidentified oligosaccharide unknown urdamycin A aglycon urdamycinone B aglycon valoneic acid dilactone vanilin vavain vernoniol A2 virescenoside M aglycon virescenoside N aglycon virescenoside W aglycon virescenoside X aglycon virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon virescenoside Z5 aglycon vogeloside aglycon withaferin A xanthohumol xylapapuside B aglycon zeatin α-1,6-mannan backbone α-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)-2-amino-9-methylpentadeca-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)-9-methyl-4,8-sphingadienine-C21 (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (2S,3S)-3-(hydroxymethyl)-3-methyloxirane-2-carbonitrile (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (2S,3S,4R)-2-aminononane-1,3,4-triol (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,3S,4S,5R)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,8E)-2-amino-9-methyltricosa-4,8-diene-1,3-diol (2S,4E,8E)-4,8-sphingadienine-C18 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2S,4E,8Z)-4,8-sphingadienine-C18 (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S,5R)-2-hydroxy-2-(hydroxymethyl)-6,10,10-trimethyl-1-oxaspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,7E)-7-sphingenine-C16 (2Z)-2-aminobut-2-enoic acid (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (3E,6R)-2,6-dimethyl-3,7-octadiene-2,6-diol (3E,7E)-1,6,9-trihydroxy-3,7-dimethylnona-3,7-dien-2-one (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (3R)-vestitol (3R,6R)-6-(3-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol (3R,6R)-trans-linalool-pyranoid (3R,6S)-trans-linalool-pyranoid (3R,8E)-3-hydroxy-5,8-megastigmadien-7-one (3S)-1-octanol (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (3S,6R)-trans-linalool-pyranoid (3S,6S)-trans-linalool-pyranoid (3β,12β,20S,24Z)-3,12,20,26-tetrahydroxydammar-24-en (3β,4α)-23-hydroxyolean-12-en-28-oic acid (3β,5β,6α,8α,9β,16β,24S)-9,19-cyclolanostane-3,6,16,24,25-pentol (3β,6α,12β,20S,24R)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,20S,24S)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,24R)-20,24-epoxydammaran-3,6,12,25-tetrol (4-hydroxyphenyl)-(2,3,5,6-tetrahydroxyphenyl)methanone (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (4R)-3-(2,4-dihydroxyphenyl)-4-(4-hydroxybenzyl)but-2-en-4-olide (4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde (4R)-4-hydroxydihydrofuran-2-one (4R)-p-menth-1-ene-7,8-diol (4R)-α-terpineol (4R,6R)-carveol (4R,6S)-carveol (4S)-4-hydroxydihydrofuran-2-one (4S)-α-terpineol (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (5E,9Z)-2-aminononadeca-5,9-diene-1,3-diol (5αh)-6α-8-epidihydrocornin aglycon (5αh)-6α-8-hydroxy-8-epiloganin aglycon (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (8R,10S)-3β,6β,9α-trihydroxy-labda-13Z-en-16,15-olide (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (9S)-9-dihydroerythronolide A (E)-2,6-dimethylhepta-2,5-dienoic acid (E)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (E)-2-(hydroxymethyl)but-2-enenitrile (E)-2-ethylbut-2-enoic acid (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (E)-2-methylbut-2-ene-1,4-diol (E)-2-phenyl-N-(sulfooxy)ethanimidothioic acid (E)-3-hydroxy-N-(sulfooxy)pent-4-enimidothioic acid (E)-4-(methylsulfonyl)-N-(sulfooxy)butanimidothioic acid (E)-4-(methylthio)-N-(sulfooxy)butanimidothioic acid (E)-4-hydroxybut-2-enenitrile (E)-6-amino-5-((2-oxopropylidene)amino)pyrimidine-2,4(1H,3H)-dione (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (E)-but-2-en-1-ol (E)-N-(sulfooxy)but-3-enimidothioic acid (E)-N-(sulfooxy)pent-4-enimidothioic acid (R)-2-hydroxy-2-phenylacetamide (R)-5-hydroxy-6-((1E,3E)-6-hydroxyhexa-1,3-dien-1-yl)-2-(hydroxymethyl)thieno[2,3-e]isobenzofuran-8(6H)-one (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-eriodictyol (R)-naringenin (R)-naringeninC8 (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (S)-3,3-bis(hydroxymethyl)oxirane-2-carbonitrile (S)-3-hydroxymandelonitrile (S)-3-hydroxyundecanoic acid (S)-4-hydroxydihydrofuran-2(3H)-one (S)-naringeninC8 (stereo at C5 is unknown) 5,8-dihydroxy-2,6-dimethyl-octa-2E,6E-dienoic acid (Z)-1-mercapto-2-(1-methoxy-1H-indol-3-yl)ethylidene-amino sulfate (Z)-1-mercapto-4-(methylsulfinyl)butylidene-amino sulfate (Z)-1-mercapto-5-(methylsulfinyl)pentylidene-amino sulfate (Z)-1-mercapto-5-(methylthio)pentylidene-amino sulfate (Z)-1-mercapto-9-(methylsulfinyl)nonylidene-amino sulfate (Z)-2-((4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(4-hydroxyphenyl)acetaldehyde oxime (Z)-24-methyl-5α-lanosta-8,23,25-trien-3α-ol-21-oic acid (Z)-3-hydroxy-2-(hydroxymethyl)acrylic acid (Z)-3-methyl-dodeca-1,10-dien (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (Z)-4-hydroxy-2-methylbut-2-enenitrile (Z)-4-hydroxybut-2-enenitrile (Z)-7-hydroxycinnamic acid (Z)-8-hydroxycinnamic acid (Z)-N-hydroxybut-3-enimidothioic acid (Z)-p-coumaryl alcohol (Z,S)-jasmololone (αR)-α,3,4,2',3',4'-hexahydroxydihydrochalcone -3,4)aDGlcp(1- moiety 1',2'-diphenylethane-3,4,5,11,12-pentol 1',3',4'-butanetriol 1,11-dichloroarcyriaflavin A 1,2,10-trihydroxy-dihydro-trans-linalool-3,6-oxide 1,2,3,4,5-pentahydroxyxanthone 1,2,3,4,7-pentahydroxyxanthone 1,2,3,4-tetrahydroxycyclopentanecarboxylic acid 1,2,3,5-tetrahydroxyxanthone 1,2,5-trihydroxy-6-hydroxymethylanthraquinone 1,3,25-hexacosanetriol 1,3,4,5,6,7-hexahydroxyheptanol 1,3,4,7-tetrahydroxyxanthone 1,3,5,6,7,8-hexahydroxyxanthone 1,3,5-trihydroxyxanthone 1,3,6-trihydroxy-7-methoxyxanthone 1,3-dihydroxy-2,7-dimethoxyxanthone 1,3-dihydroxy-6-methylanthracene-9,10-dione 1,3R,25R-hexacosanetriol 1,3R,27R-octacosanetriol 1,3S,25R-hexacosanetriol 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione 1,4-cis-dihydroperillyl alcohol 1,4-dihydroxy-2-methoxyanthracene-9,10-dione 1,4-trans-dihydroperillyl alcohol 1,5,6-trihydroxyxanthone 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,5-deutero-2-amino-4,6-dideoxy-xylohexol 1,6-dihydroxyhexane-2,5-dione 1,6S-dihydroxy-2,6-dimethyl-octa-2E,7-dien 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol 1-(2-hydroxyphenyl)-3-phenylpropane-1,2-diol 1-(3,4-dihydroxyphenyl)-propan-1-one 1-(3,4-dihydroxyphenyl)ethanone 1-(4-carboxybenzyl)-1-methylpiperidin-1-ium 1-deglucosylpenstemonosidic acid aglycon 1-deoxy-1-methyl-phSphC18 1-deoxychiisanoside aglycon 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide 1-hydroxy-3-methoxyanthracene-9,10-dione 1-hydroxy-5(E)-tridecene-7,9,11-triyne 1-hydroxy-6(E)-tetradecene-8,10,12-triyne 1-hydroxyversicolorin B 1-Methoxyindolylmethyl 1-methyl-D-prolinamide 1-N-Methyl-2-deoxy-streptamine 1-naphthol 1-naphthylcarbamic acid 1-octen-3-ol 1-phenazinecarboxylic acid 10-acetoxymajoroside 10-acetylmonomelittoside 10-deacetoxy-4-deacetyl-2-debenzoyl-baccatin III 10-deoxygeniposidic acid aglycon 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-cis-linalool-3,6-oxide 10-hydroxy-oleuropein aglycon 10-hydroxy-trans-linalool-3,6-oxide 10-hydroxymajoroside 10-hydroxystearic acid 10-hydroxyundecanoic acid 10R-hydroxystearic acid 10α,11-dihydroxycadin-4-ene 11,13-dihydro-13-methoxy-8-epidesacylcynaropicrin 11,13-dihydrotaraxinic acid 11-(4-fluorophenyl)-undecanoic acid 11-(4-methylphenyl)-undecanoic acid 11-(4-trifluoromethylphenyl)-undecanoic acid 11-deoxyisochiisanoside aglycon 11-hydroxycanthin-6-one 11-hydroxyoctadeca-7E,9E-dienoic acid 11-hydroxyscilliglaucoside aglycon 11-hydroxystearic acid 11-oxo-olean-12-en-3β,16α,28-triol 11α,13-dihydro-4H-tomentosin 11α,13-dihydro-4H-xanthalongin 11α-methyl-lactucin 11β,13-dihydro-4H-tomentosin 11β,13-dihydro-4H-xanthalongin 11β,13-dihydrointegrifolin 11β,13-dihydrourospermal A 12',13'-trans-14',15'-dihydrobacillaene B aglycon 12-amino-dodecanoic acid 12-hydroxytrichobrasilenol 12-ketoporrigenin 12-oxo-20S-protopanaxadiol 12β,16β-dihydroxydigitoxigenin 12β,20(S)-dihydroxydammar-3-one 12β,21,23ξ,29-tetrahydroxytirucalla-7,24-dien-3-one 12β-hydroxy-coroglaucigenin 12β-hydroxydesacetylscillirosidin 12β-hydroxyhellebrigenin 12β-hydroxyisorhodeasapogenin 13-carboxyblumenol C 13-ent-labdadien-16,15-olid-19-oic acid 13-epitorreferol 13-hydroxyblumenol C 13-hydroxyindigotide A aglycon 13E-labda-8(17),13-dien-3β,15-diol 13β,28-epoxy-30,30-dimethoxyolean-3β,16α-diol 13β,28-epoxy-olean-11-en-3β,16α,22α,23-tetrol 13β,28-epoxy-olean-11-en-3β,23-diol 13β,28-epoxy-oleanan-3β,16α-diol-29-oic acid 13β,28-epoxy-oleanan-3β,16β-diol 14,16-dianhydrogitoxigenin3 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) 14-hydroxycretenolide 14-O-methylacetalurospermal A 14R,20ζ,22R-1-oxo-witha-5,24-dien-3β,14,20-triol-olide 14R-hydroxypalmitic acid 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid 15-hydroxy-2-oxy-19-norkaur-16-en-18-oic acid 15-hydroxy-linoleic acid 15-hydroxyhexadec-9E-enoic acid 15-methylhexadecasphinganine 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-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-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran-5-propanoic acid 2,3-dihydro-R-menthiafolic acid 2,3-dihydro-R/S-menthiafolic acid 2,3-dihydroxy-3'-carboxymethoxy-propionic acid 2,3-dihydroxy-3'-carboxymethoxyl-propionic acid 2,3-dihydroxy-undec-4-enoic acid 2,3-methylenedioxy-5-allylphenol 2,4,10-trideacetyltaxol A 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid 2,4,6-trinitrophenol 2,4-dichlorophenoxyacetate 2,4-dichlorophenoxyacetic acid 2,4-dihydroxy-5,6-dimethylbenzoic acid 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-propylbenzoic acid 2,4-dihydroxy-cis-cinnamic acid 2,4-dihydroxyacetophenone 2,4-dihydroxybenzyl alcohol 2,4R-dimethyl-docos-2E-enoic acid 2,4S,6S,8S,10S-pentamethyl-tetracos-2E-enoic acid 2,4S,6S-trimethyl-tetracos-2E-enoic acid 2,5-dihydroxybenzoic (gentisic) acid 2,5-dihydroxycinnamic acid 2,6-diexohydroxy-1,8-cineole 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid 2,6-dihydroxybenzoic acid 2,9-deacetyltaxacustone 2-(1,2-dihydroxy-ethoxy)-D-glycerol 2-(2,3-dihydroxypropylsulfanyl)acetic acid 2-(2,4-dihydroxyphenyl)acetonitrile 2-(2-acryloylethyl)carbamic acid 2-(2-hydroxyphenyl)acetic acid 2-(3-hydroxybutyl)-1,3-dimethyl-5-oxocyclohex-3-ene-1-carboxylic acid 2-(3-hydroxyphenyl)-ethanol 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol 2-(4-hydroxyphenyl)acetic acid 2-(4-hydroxyphenyl)acetonitrile 2-(4’-hydroxyphenyl)-(E)-ethen-1-ol 2-(4’-hydroxyphenyl)-(Z)-ethen-1-ol 2-(7H-purin-6-ylamino)ethanol 2-(tetradecyl)hexadecanol 2-amino-17-methylgentriaconta-4,17-diene-1,3-diol 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) 2-amino-3-bromo-5-(trifluoromethyl)phenol 2-amino-3-hydroxycyclopent-2-enon 2-amino-6-methyldec-6-en-1-ol 2-amino-glyceraldehyde diacetal 2-aminopropanol 2-bromo-4-(trifluoromethyl)aniline 2-butenoic acid 2-chloroadenine 2-cyanoethanol 2-deoxypentitol 2-desoxy-α-ecdysone 2-dodecanoyl-3-hydroxy-docosanoic acid 2-hydroxy-1,4-benzoxazine-3(2H)-one 2-hydroxy-1-phenylethan-1-one 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile 2-hydroxy-2-adamantylethanol 2-hydroxy-2-methylbutanenitrile 2-hydroxy-21-methyltricosanoic acid 2-hydroxy-3-methylbut-2-enenitrile 2-hydroxy-cis-17-hexacosenoic acid 2-hydroxy-methyl-propiononitrile 2-hydroxyacrylaldehyde 2-hydroxygypsogenin 2-hydroxyheptadec-3E-enoic acid 2-hydroxynaringenin 2-hydroxynervonic acid 2-hydroxyoctadeca-3E-enoic acid 2-hydroxyoleic acid 2-methyl-3-hydroxy-4-methoxy-pentanoic acid 2-methyl-hypoxanthine 2-methyl-icos-2E-enoic acid 2-methylbutane-1,2,3,4-tetraol 2-methylpent-2-en-1-ol 2-metyl-3-buten-2-ol 2-metyl-oxazoline 2-nonyl-4,6-dihydroxybenzoic acid 2-octenoic acid 2-oxindole-3-acetate 2-oxoethylideneamino uracil 2-oxopropylideneamino uracil 2-phenyl-4-hydroxy-6-methylchromane 2-phenylethanamine 2-sulfomalonic acid 2-trimethylsilyl-ethanol 2-[(R)-1-carboxyethylamino]ethyl phosphonate 20(30)-en-quinovic acid 20,25-dihydroxy-3,4-seco-5α-dammar-4(28),23-dien-3-oic acid 20R,24R-24,25-epoxy-3β,11β,15-trihydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24R-3β,11β,24,25-tetrahydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24S-3β,16β,25-trihydroxy-20,24-epoxy-9,19-cyclolanost-6-one 20R-18,20-epoxystrophanthidin 20R-protopanaxadiol 20S,24R-epoxy-dammaran-3β,6α,12β,25-tetrol 20S-18,20-epoxycannogenin 20S-18,20-epoxystrophanthidin 21-hydroxydocosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic acid 21-hydroxydocosa-8E,11E,14E-trienoic acid 21-hydroxysolasodine 21S,22S,23R,3β,21α,22β,30-tetrahydroxy-21,23-epoxycycloart-24-ene 21β-hydroxysaikogenin G 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one 22,25-diepisolasodine 22,25-epoxyfurost-5-en-27-ol 22-hydroxy-16-deoxoeucosterol 22-oxo-olean-11,13(18)-dien-3β-ol-30-oic acid 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene 22α,25R-spirosol-5-en-3β,12β,27-triol 22α,25R-spirosol-5-en-3β,12β-diol 22α-hydroxysaikogenin G 23,11(13)-guaiatreiene-12,6-olide-2-one 23,24-dihydroxyneoruscogenin 23-amino-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanol 23-amino-tetracosane-2,3,22-triol 23-hydroxy-demissidine 23-hydroxytormentic acid 23-oxo-30-norolean-12-en-3α,20α-diol-28-oic acid 23-oxo-olean-12-en-3α,30-diol-28-oic acid 23-oxo-olean-12-en-3α-ol-28,29-dioic acid 23-oxorotungenic acid 23S-17,23-epoxy-27-norlanost-8-en-3β,15β,24,28-tetrol 23S-17,23-epoxy-3β,27,28-trihydroxy-27-norlanost-8-en-24-one 24,25-epoxyergosta-5-en-3β-ol 24-hydroxychiisanogenin 24-hydroxyterminolic acid 24-methyldesmosterol 24-methylenecholesterol 24-oxorotundioic acid 24-oxotormentic acid 24-peroxy-5α-dammar-25-en-3β,12β,20S-triol 24R-ethyl-5α-cholest-7-en-3β-ol 24β-ethylcholesta-5,22,25-trien-3β-ol 25-al-olean-18-en-30-oic acid 25-anhydrocimigenol 25-phenylpentacosanoic acid 25epi-ruizgenin 25R-17,23-epoxy-3β,23S,30,31-tetrahydroxy-lanost-8-en-26-oate 23,26-lactone 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-12-one 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-9-en-12-one 25R-5α-furostan-2α,3β,26-triol 25R-5α-furostan-3β,6β,22α,26-tetrol 25R-5α-spirostan-1α,3β-diol 25R-5α-spirostan-2α,3β,12β-triol 25R-5α-spirostan-3β,12α-diol 25R-5α-spirostan-3β,12β-diol 25R-5α-spirostane-2α,3β,5-triol 25R-5β-furost-20(22)-en-2β,3β,26-triol 25R-5β-spirostan-3β,24S-diol 25R-furost-4-en-3-one 25R-furost-4-en-3β,22,26-triol 25R-furost-5-en-3β,14,22,26-tetrol 25R-furost-5-en-3β,17α,22α,26-tetrol 25R-furostan-1β,3β,4β,5β,22,26-hexol 25R-furostan-2α,3β,26-triol 25R-spirost-5-en-3β,12α-diol 25R-spirost-5-en-3β,17,24R-triol 25S-5α-spirostan-1β,3α-diol 25S-furost-4-en-3β,22,26-triol 25S-furost-5-en-3β,14α,22,26-tetrol 25S-furost-5-en-3β,22α,26,27-tetrol 25S-spirost-5-en-3β,17α,27-triol 25S-spirost-5-en-3β,22α,26,27-tetrol 25S-spirostan-3β-ol 25S-spirostane-3β,5β,6α-triol 26-deoxyactein aglycon 27-oxo-1,3R-octacosanediol 27-oxoursolic acid 28,22R-carbonyloxy-hopan-17,24-diol-30-oic acid 29-(4-hydroxyphenyl)-3S-methoxy-4R-methylnonacosane-9R,11S-diol 2E,4S,6S,8S-tetramethylhexadec-2-enoic acid 2E,4S,6S,8S-tetramethyltriacont-2-enoic acid 2R,3-dihydroxy-tetracos-17Z-enoic acid 2R,3R,4S,5S-tetrahydroxypyrrolidine 2R,3S-5,7,8,4'-tetrahydroxydihydroflavanol 2R,5S-2-((E)-1-hydroxyprop-1-en-2-yl)-5-methylcyclohexanone 2R-5,7,8,4'-tetrahydroxy-flavanone 2R-hydroxy-heneicos-3E-enoic acid 2R-hydroxy-heptadec-3E-enoic acid 2R-hydroxy-icos-3E-enoic acid 2R-hydroxyheneicosanoic acid 2R-hydroxyoctadec-3E-enoic acid 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid 2S,4S,6S,8S-tetramethyl-lignoceric acid 2S,4S,6S-trimethyl-lignoceric acid 2S,4S-dimethyl-behenic acid 2S-amino-10-((1R,2R)-2-decylcyclopropyl)decane-1,3R-diol 2S-amino-11-phenylundecane-1,3S,4R-triol 2S-amino-13-phenyltridecane-1,3S,4R-triol 2S-amino-6-phenylhexane-1,3S,4R-triol 2S-amino-8-phenyloctane-1,3S,4R-triol 2S-hydroxy-4-oxopentanoic acid 2S-phenylpropanoic acid 2α,3α,19α,23-tetrahydroxyolean-12-ene-28-oic acid 2α,3β,19α-trihydroxyolean-12-ene-24,28-dioic acid 2α,3β,19α-trihydroxyurs-12-ene-24,28-dioic acid 2α,3β,23-trihydroxyurs-12,19-dien-28-oic acid 2α,3β-(22R)-cholestane-6-one-2,3,22-triol 2α,7,12-trihydroxykessane 2α,7,8β-trihydroxykessane 2α,7-dihydroxykessane 2α-hydroxy-11α,13-dihydro-1-epi-inuviscolide 2β,23-dihydroxy-acacic alcohol 3',4',5,6,7-pentahydroxyisoflavone 3',4',6,7-tetrahydroxyisoflavone 3',4'-dihydroxy-6-hydroxymethylflavanone 3',4'-dihydroxy-6-methylflavanone 3',4'-dihydroxyflavanone 3',4'-dihydroxyflavone 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine 3'-hydroxy-6-hydroxymethylflavanone 3'-hydroxyflavanol 3'-hydroxyphloretin 3'-methoxy-5,7,4'-trihydroxy-flavanone 3'R-hydroxymarmesin 3,3',4,4'-tetrahydroxy-μ-truxinic acid 3,3',4,9,9'-pentahydroxy-4'7-epoxy-5',8-lignan 3,4'-dihydroxyflavone 3,4-dehydro-5-carboxystrictosidine aglycon 3,4-dehydro-6-hydroxymellein 3,4-difluorobenzoic alcohol 3,4-dihydro-3-methoxyasperuloside aglycon 3,4-dihydroaucubin 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid 3,4-dihydroxy-6-(3',4'-dihydroxy-E-styryl)-2-pyron 3,4-dihydroxy-6-(4'-hydroxy-E-styryl)-2-pyron 3,4-dihydroxyacetophenone 3,4-dihydroxyallylbenzene 3,4-dihydroxybenzaldehyde 3,4-dihydroxybenzoic acid, protocatehuic acid 3,4-dihydroxyphenyl-1,2-ethanediol 3,4-hydroxy-6-(3'-hydroxy-4'-methoxy-E-styryl)-2-pyron 3,4-secogypsogenic acid 3,5,5-trimethyl-4-hydroxy-ethylcyclohexa-2-en-1-one 3,5,5-trimethylcyclohex-3-en-1-ol 3,5,7-trihydroxy-coumarin 3,5-dichlorobenzene-1,2-diol 3,5-dihydroxybenzyl alcohol 3,6,2'-trihydroxyflavonol 3,6-diphenylbenzene-1,2,4-triol 3,7,11,15,19,23,27,31-octamethyldotriacontanol 3,7,12,20(S)-tetrahydroxy-dammar-5,24-diene 3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene 3,7-dimethyl-3,8-dihydroxy-oct-1-ene 3,7-dimethyloct-1-ene-3,6,7-triol 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one 3-(3,4-dichlorophenyl)-propan-1-ol 3-(3-hydroxyphenyl)propanoic acid 3-(4-chlorophenyl)-propan-1-ol 3-(4-fluorophenyl)-propan-1-ol 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 3-(4-hydroxyphenyl)-1-propanol 3-(4-methylphenyl)-propan-1-ol 3-(4-trifluoromethylphenyl)-propan-1-ol 3-(hydroxymethyl)-2-pentylphenol 3-(methylthio)propanoic acid 3-acetyl-7-hydroxycoumarin 3-aminobutyric acid 3-aminopropan-1-ol 3-aminopropanol= SMILES NCC{1}CO 3-dihydroalisol A 3-epi-serratagenic acid 3-hydroxy propanoic acid 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one 3-hydroxy-11α,12α-epoxyolenane-28,13β-olide 3-hydroxy-2-hydroxymethylanthraquinone 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-2-methylbutanoic acid 3-hydroxy-3-methylbutanol 3-hydroxy-germacra-1(10)-en-6,12-olide 3-hydroxy-β-ionol 3-hydroxycoumarin 3-hydroxyphytanol 3-hydroxyvaline 3-methoxy-4-hydroxy-phenol 3-methyl-but-3-en-1,2S-diol 3-methylbut-2-en-1-ol 3-methylbut-3-en-1-ol 3-methylbutan-1,2,3,4-tetraol 3-methylindolyl glucosinolate aglycon 3-methylindolyl glucosinolate aglycon 2 3-methylnaphthalene-1,6,8-triol 3-nitropropanol 3-oxo-1,25R-hexacosanediol 3-oxo-isopolygalic-13(14)-ene-28-acid 3-oxo-lup-20(29)-en-1β,11α-diol-28-oic acid 3-oxo-α-ionol 3-oxohederagenin 3-pentyl-1,2,5-benzenetriol 3-phenyl-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one 3-phenyl-1-propanol 3-phenylpropanoic acid 3-[2-hydroxyethyl]-4-hydroxymethyl-hex-4-en-oic acid 30-hydroxyrotundic acid 30-norolean-12-en-3α,20α,23-triol-28-oic acid 30-norolean-12-en-3α,20α-diol-28-oic acid 3a-oxa-3a-homo-6α,12β,20S-dihydroxydammar-3-one 3d-hexitol 3d-hexonic acid 3R,6R-3-methoxy-α-ionone 3R-desmethylvogeloside aglycon 3R-hydroxy-2R-tetradecyldocosanoic (mycolic C36) acid 3R-hydroxy-undecanoic acid 3R-phyllodulcin 3R-thunberginol H 3S,11S-dihydroxy-palmitic acid 3S-desmethylvogeloside aglycon 3S-thunberginol H 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid 3α,11α-dihydroxy-lup-20(29)-en-28-oic acid 3α,11α-dihydroxylup-23-al-20(29)-en-28-oic acid 3α,23,29-trihydroxyolean-12-en-28-oic acid 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid 3β,14α,20,27-tetrahydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 3β,16α,23α-epoxycucurbita-5,24-dien-ll-one 3β,16α,24-trihydroxyoleana-12-en-28-oic acid 3β,16β,17α-trihydroxycholest-5-en-22-one 3β,16β,23,28-tetrahydroxyolean-18-ene 3β,19α-dihydroxy-urs-12-en-24,28-dioic acid 3β,20,27-trihydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,20α,23-trihydroxy-30-nor-olean-12-en-28-oic acid 3β,21β,28-trihydroxyolean-12-en 3β,23,27-trihydroxylup-20(29)-en-28-oic acid 3β,23-dihydroxy-lup-20(29)-en-28-oic acid 3β,23-dihydroxyolean-12-en-28-oic acid 3β,4α-dihydroxy-23-norolean-12-en-28-oic acid 3β,4β-dihydroxy-7,8-dihydro-β-ionol 3β,4β-dihydroxy-7,8-dihydro-β-ionone 3β,6α,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,6β,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,7β,15α-trihydroxyolean-12-en-28-oic acid 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione 3β,7β,18,20,26-pentahydroxy-(20S)-dammar-24-ene 3β,8β-dihydroxy-13-methoxyguaia-4(15),10(14)-dien-1α,5α,6β,11β-H-12,6-olide 3β-hydroxy-13-epimanool 3β-hydroxy-5α,14α-androst-8-en 3β-hydroxy-isopolygalic-13(14)-ene-28-acid 3β-hydroxy-isopolygalic-14(15)-ene-28-acid 3β-hydroxy-olean-12-ene-23,28,30-trioic acid 3β-hydroxy-solanascone 3β-hydroxy-solavetivone 3′-azido-3′-deoxythymidine 4"-hydroxyimperatorin 4'-hydroxy-6-hydroxymethylflavanone 4'-hydroxy-6-methylflavanone 4'-hydroxy-6-methylflavone 4'-hydroxyflavan-4(S)-ol 4'-hydroxyflavone 4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 4,4'-dihydroxy-β-truxinic acid 4,5,6-trihydroxy-2-methoxyhexanoic acid 4,5-dihydroblumenol 4,8,12,16,20-pentamethylheptanol 4,8,12,16,20-pentamethyltricosanol 4-(2-aminoethyl)phenol 4-(2-hydroxypropyl)phenol 4-(2-nitroethyl)phenol 4-(4-nitrophenylazo)aniline 4-(dimethylamino)phenyl]diazenyl}phenol 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-(t-butyl)-benzoic alcohol 4-amino-2-hydroxybutanol 4-amino-butanol 4-aminobutyric acid 4-aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile 4-azidobutanol 4-bromobenzoic acid 4-Bromobenzyl alcohol 4-Chlorobenzyl alcohol 4-chlorophenol 4-chlorophenyl carbamic acid 4-demethoxyumbilicaxanthone A 4-demethoxyumbilicaxanthone B 4-dihydrophaseic acid 4-fluorobenzoic alcohol 4-hydroxy-15′-carboxylfarnesyltoluquinol 4-hydroxy-2-isopropylidene-5-methyl-3(2H)-furanone 4-hydroxy-2R,3R-epoxy-3-methylbutyronitrile 4-hydroxy-3-(3-methyl-2-butenyl)benzoic acid 4-hydroxy-3-methylbut-2Z-ene nitrile 4-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,5-dien-1-one 4-hydroxy-5-methylfuran-3(2H)-one 4-hydroxy-benzyl-nitrile 4-hydroxy-benzyl-thiocarbamate (E) 4-hydroxyalangifolioside aglycon 4-hydroxybenzaldehyde 4-hydroxybenzyl alcohol 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol 4-Hydroxybutyl 4-hydroxycoumarin 4-hydroxyglucobrassicin aglycon 4-Hydroxyindolylmethyl 4-hydroxymethylcatechol 4-hydroxyphenazine-1-carboxylic acid 4-hydroxysafranal 4-methoxyfuran-2(5H)-one-5β-ol 4-methoxyindol-3-ylmethyldesulfoglucosinolate 4-Methoxyindolylmethyl 4-methylbenzoic alcohol 4-methylresorcinol 4-methylthiobutyldesulfoglucosinolate 4-phenylbutan-1-ol 4-pyridylcarbamic acid 4-trifluoromethylbenzoic alcohol 4-[(1E)-3-hydroxy-1-propen-1-yl]-1,3-benzenediol 4-[(3R)-3-hydroxybutyl]benzene-1,2-diol 4R,6R-2,3-dihydro-menisdaurilide 4S,6R-2,3-dihydro-aquilegiolide 4S-methylheptacosanol 4α(15),11β(13)-tetrahydroridentin B 4α(15)-dihydroridentin B 4α-methyl-24E-stigmasta-7,24(28)-dien-3β-ol 4β-17,23-epoxy-3β,28-dihydroxy-27-norlanost-8,22-dien-24-one 4′-hydroxy-α-mangostin 5"-hydroxyimperatorin 5'-deoxy-5'-(methylthio)adenosine 5'-hydroxymorin 5(S)-5-carboxystrictosidine aglycon 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 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-exo-hydroxycamphor 5-hydroxy-2-decenoic acid 5-hydroxy-7,8-dimethoxyflavone 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid 5-hydroxy-indole-3-acetate 5-hydroxy-indole-3-acetic acid 5-hydroxycanthin-6-one 5-hydroxyemodin 5-hydroxymethyl-2'-deoxyuridine 5-hydroxymethyluracil 5-hydroxypentanoic acid 5-Hydroxypentyl 5-hydroxyurdamycin B aglycon 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one 5-methyl-4-hydroxy-3(2H)-furanone 5-nitro-1,2-dihydropyridin-2-ol 5-oxovaleric acid 5-phenylpentan-1-ol 5-trifluoromethyl-1,2-dihydropyridin-2-ol 5-trifluoromethylpyridone 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid 5α,23R,25S-spirosolan-3β,23S-diol 5α,23S,25S-spirosolan-3β,23S-diol 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien 5α-carboxystrictosidine aglycon 5α-dammar-25-en-3β,12β,20S,24-tetrol 5α-furost-25(27)-en-1β,3α,4α,22,26-pentol 5α-furost-25(27)-en-1β,3α,4α-triol 5α-furost-25(27)-en-1β,3β,4α,22,26-pentol 5α-furostan-2α,3β,6β,22,26-pentol 5α-furostan-3β,22α,26-triol 5α-pregnan-3-ol-20-one 5α-pregnan-3β,5α,6β,16β,20α-pentol 5α-spirost-25(27)-en-1β,2α,3β-triol 5α-spirost-25(27)-en-1β,3β-diol 5β,16β-dihydroxybufalin 5β,23S,25R-spirosolan-3β,23S-diol 5β,6β-dihydroxy-boschnaloside aglycon 5β-hydroxy-7,8-dehydrocalotropin aglycon 5β-pregnan-3β,14β,21-triol-20-one 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,7-dihydroxy-3,7-dimethyl-2E-octanol 6,7-dimethyllumazine 6,7-tetrahydrobellidifolin 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 6,8-dihydroxy-aristolic acid II 6,8-dihydroxyisorhamnetin 6-(4-fluorophenyl)-hexanoic acid 6-(4-methylphenyl)-hexanoic acid 6-(4-trifluoromethylphenyl)-hexanoic acid 6-(hydroxymethyl)-3-pyridinol 6-(hydroxymethyl)-lumazine 6-amino-hexanoic acid 6-amino-hexanol 6-aminohexanol 6-aminopurin 6-chloro-1H-indole-3-carboxylic acid 6-demethylsterigmatocystin 6-deoxyascorbic acid 6-deoxyascorbic acid natrium salt 6-deoxycatalpol aglycon 6-deoxymelittoside 6-desoxyquadranoside V aglycon 6-desoxyquadranoside VI aglycon 6-epiaucubin 6-epiharpagide aglycon 6-epistilbericoside aglycon 6-hydroxy-2-amino-hexanoic acid 6-hydroxy-3,7-dimethyl-2E,7-octadienol 6-hydroxymusizin 6-keto-7β-deacetylnomilol 6-mercaptohexanoic acid 6-methoxy-2,3-methylenedioxy-5-allylphenol 6-methoxypterin 6-methyl-7-hydroxylumazine 6-methylptaquilosin 6-nonylcyclohex-2-en-1-ol 6-prenylapigenin 6-trans-2-hydroxyvinyl-5,7,4'-trihydroxyflavone 6E,10E,14E-13,19-dihydroxy-3S-geranyllinalool-16-oic acid 6E,10E,14Z-12,20-dihydroxy-geranyllinalool 6R,9R-dihydroxy-3-keto-ionol-4-ene 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6Z,9Z,12Z,15Z,18Z-docosapentaenoic acid 6β-hydroxy-7-epiloganic acid aglycon 6″,7″-dihydroxycannflavin A 7,4'-dihydroxy-3'-methoxy-isoflavone 7,7'-dihydroebuloside 3-methylbutanoate aglycon 7,8-dihydroxycoumarin 7,8-dihydroxyflavanone 7,8-epoxy-8-epi-loganic acid aglycon 7-deoxy-8-epi-loganic acid aglycon 7-hydroxy-3,7-dimethyl-2E,5-octadienol 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 7-methylocta-2Z,4E-dienoic acid 7-Methylsulfinylheptyl 7R,8S-dehydrodiconiferol derivative 7R-1(10),4-germacradiene-2R,6S,11-triol 7S,8S-dehydrodiconiferol derivative 7α-hydroxyclerosterol 7β-hydroxyclerosterol 8,11β,13-trihydrodesacylcynaropicrin 8,9,10,11,13,14-hexahydroneofusapyrone aglycon 8,9,10,11-tetrahydroneofusapyrone aglycon 8-(4-fluorophenyl)-octanoic acid 8-(4-methylphenyl)-octanoic acid 8-(4-trifluoromethylphenyl)-octanoic acid 8-(trifluoroacetamido)octanol 8-aminooctanol 8-deoxylactucin 8-desoxy-11α-methyl-lactucin 8-epideoxyloganic acid 8-epihastatoside aglycon 8-epiloganic acid 8-epiloganin acid aglycon 8-epiloganin aglycon 8-hydroxy-10-hydrosweroside aglycon 8-hydroxy-2,7-dimethyl-4H-benzopyran-4-one 8-hydroxy-6-methylflavone 8-hydroxy-cis-cinnamic acid 8-hydroxy-cis-p-coumaric acid 8-hydroxy-trans-p-coumaric acid 8-hydroxytetradec-5E-enoic acid 8-methoxynaphthalene-1,6-diol 8-methylsulfinyloctyldesulfoglucosinolate 8-phenyloctanoic acid 8-prenylapigenin 8β,15-dihydroxy-1(10),3,11(13)-guaiatriene-12,6-olide 8β-hydroxydigitoxigenin 9-(1,3-benzodioxol-5-yl)-4,6,7-trihydroxy-3H-benzo[f][2]benzofuran-1-one 9-(2-decylcyclopropyl)non-4Z-enoic acid 9-dehydrohecogenin 9-epiblumenol B 9-hydroxy-5-megastigmen-4-one 9-hydroxy-6R-linalool 9-hydroxy-8-epihastatoside aglycon 9-hydroxy-tetrahydroalstonine 9-hydroxycarvone 9-methoxycarbonylnonyl 9-oxononanoic acid 9-phenylnonanoic acid = SMILES {1}SCCCCCCCC a-pyrrolidinose form of Pse5Ac7NR3HOBut abelioside B aglycon abutiloside A aglycon Ac or O-linked Cm acaindinin aglycon acetonyl actein aglycon adoxosidic acid aglycon1_10 aglycone spacer ainslioside aglycon ajugol aglycone ajugol iridoid aglycon, 6R/6S alangifolioside aglycon aldulosonic acid alginate alisol F alisol G alizarin aloe-emodin aloin aglycon alpinoside ampelozigenin anagallosaponin II aglycon andrograpanin anemarrhenasaponin II aglycon anemarrhenasaponin IV aglycon angucyclinone annuioinone G antirrhide aglycon aplysterol arabinan arabinan-(mannan core) arborescoside arborescosidic acid ardisimamilloside A aglycon ardisimamilloside D aglycon ardisimamilloside E aglycon ardisimamilloside F aglycon arjungenin arjunic acid arm-biotin armillarigenin aromadendrin arsonate ascandroside aglycon ascleposide A aglycon ascleposide B aglycon ascleposide C aglycon ascleposide D aglycon ascleposide E aglycon ascosteroside B aglycon asebotin aglycon aspalathin aglyconC6 asperfuran Aspergillus glycoprotein asperopterin B auroside aglycon austrocortinin auxarthonoside aglycon azelaic acid b-alanyl-DNCP b-resorcylic acid balhimycin aglycon bartsioside aglycon batatasin III bayogenin= SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 beauverichelin A aglycon beesioside I aglycon bellericagenin A bellidifolin benzofuran type neolignan benzyldesulfoglucosinolate betanidin biopterin bipindogenin bis-sinapoic acid bisphenol A bleomycin aglycon blumenol B bodinone borneol boschnaloside aglycon boschnaloside nitrile aglycon branched (1-3,1-6)-b-D-glucan (ID: 41329,41330) branched arabinan brasilane E aglycon brevicuspisaponin 1 brevicuspisaponin 2 bronssonetine K aglycone bronssonetine L aglycone broussonetinine A BSA bucharioside aglycone bupleurogenin B burnettramic acid B aglycon burnettramic acid C aglycon burnettramic acid D aglycon burnettramic acid E aglycon but-3-enohydroximol C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 C35-phosphodolichol cadaverine calamin calcitriol camptothecin canavaliol candicanoside A aglycon canescegenin cannflavin B cannogenol capensioside aglycon carboxyatractyligenin cardiosdiospermin carnemycin D aglycon carnemycin E aglycon carnemycin F aglycon carnemycin G aglycon carthamidin carthamin aglycon cartormin aglycon caryan (ID 12525) caryoptoside caudatoside aglycone CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 cell wall mannan cell wall polymer (ID 23222) cell wall polysaccharide cell wall polysaccharide (ID 27153) cell wall polysaccharide (ID 28305) centrolobol CH2OH-CHOH-O-CH(CH2OH)-CH2OH CH2OHCH(CH2OH)OCH(O)CH(O)CH2OH CH2OHCH(CH2OH)OCHCH(AcNH)CH2OH chains with fucosylated and nonfucosylated N-acetyllactosamine (LacNAc) units chains with N-acetyllactosamine (LacNAc) units chartarlactam D aglycon chebulic acid christinin A aglycon chrysoeriol6C cimiracemoside H aglycon cinchonain Id cis-linalool-3,6-oxide cis-linalool-3,7-oxide cis-p-menthane-1,7,8-triol cis-piceatannol cis-sinapic alcohol cis-zeatin (9-protonated) cladosporin clitoriacetal collemin A aglycon combregenin combretastatin A-1 combretastatin B-1 coprogen cordyol C core mannan core, ID 147676 or ID 147677 corilagin cornin aglycon cornoside aglycone cosmosporaside B aglycon cotylenol epimer CPS chain (ID 30228) crepiside C aglycone crotaramosmin cyanoethanol cyclamigenin B cyclamiretin D cyclic acetal cycloarta-22,24-dien-27-oic acid cyclobutanemethanol 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 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 dioxolane derivative diplazioside V aglycon diplazioside VI aglycon dithioethanol dithiohexanol divicine dodec-2E-enoic acid dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol dodecan-2-ol dodecane-1,11S-diol dT(6-4)T dunnianoside B aglycon dunnisinoside aglycon duranterectoside D aglycon duroin aglycone ebuloside aglycon ECA (ID 11055) elatoside E elatoside F elenolic acid ellagic acid endo-2-cineolylol enfumafungin aglycon enmenol 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 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-methylphosphamide hannokinol hapepunine hastatoside aglycon HDIBOA hebevinoside aglycon heloniogenin hemsleyanoside A aglycon hemsleyanoside B aglycon hemsleyanoside C aglycon hemsleyanoside D aglycon heptadec-8E-ene-2,16-diol heptadec-9E-ene-1,16-diol heptane-1,2,3,4,5,6,7-heptol hesperetin chalcone hexacosanethionic acid hexadec-7Z-enoic acid hexadecane-1,15-diol hexadecane-1,16-diol hexadecenol hexose region hirtusneanine hirundigenin R1 HOCH2-CH(COOH)-CH(OH)-CH2OH holacurtinol aglycon hookerioside hopan-17,24-diol-28,22-olide hopan-24-ol-28,22-olide HS-toxin A aglycon HS-toxin B aglycon HS-toxin C aglycon hyalodendroside A aglycon hyalodendroside B aglycon hydramacroside A aglycone hydramacroside B aglycone hydroconiferyl alcohol hydroxybrassicin aglycon hydroxydestruxin B hydroxyethylidene acetal hydroxyquinol hymatoxin K aglycon hymatoxin L aglycon hypomonticuside aglycon hypoxyloside A aglycon hypoxyloside B aglycon hypoxyloside C aglycon hypoxyloside D aglycon hypoxyloside E aglycon hypoxyloside F aglycon icariside B3 aglycon icariside B4 aglycon icariside E1 aglycon icariside E2 aglycon icariside E3 aglycon icariside E4 aglycon icariside F1 aglycon ichangensin ichangin ilexosapogenin B imperialine indigotide C aglycon indigotide D aglycon indigotide E aglycon indol-3-ylmethyldesulfoglucosinolate indole-3-propionic acid indoloditerpene inermoside aglycon integrifonol A integrifoside A aglycon integrifoside B aglycon integrifoside D aglycon integristerone A ipolamiide aglycone ipurolic acid irisolidone iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) iso-obacunoic acid iso-pentanol isoangustone A isodahurinol isodihydrocadambine aglycon isoetin isofucosterol isolimonic acid isologanine isopentenol isopentenyladenosine isopeonol isoptaquilosin isoquercitrin isoterrestrosin B aglycon isotorachrysone ivasperin ixerin D aglycon ixerin F aglycon ixerin Y aglycone ixoroside ixoside aglycon jasmonate jasmonic acid jatamansinol juglanthraquinone A jujubogeninAdd20 julibrogenin B ketologanic acid aglycon kinetin (9-protonated) kingiside aglycon kinoin B kitigenin krasilnikolide A aglycon kryptogenin kudzusapogenol C kurarinone l(10),3,11(13)-guaiatriene-12,6-olide-2-one L-erythro-neopterin L-erythronic acid 1,4-lactone L-leucinol L-p-hydroxyphenyl lactic acid L-threo-biopterin lab-13(E)-en-8α,15,19-triol laciniatoside IV aglycon laciniatoside V aglycon lactone of deacetyasperulosidic acid aglycone lactucide A aglycon lactucin lactyl-peptide laetiposide F aglycon lamiide aglycone lamiridoside lamouroxide lantanoside aglycon lavandufolioside 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 SMILES C=C[C@@H]1[C@@H](C({23}C(O)=O)=CO{19}[C@H]1O)CC2=NCCc(c2[nH]3)c4c3cccc4 lyalosidic acid aglycon lyoniresinol macedonoside C macrolactin A macrophyllogenin madecassic acid majoroside majoroside aglycon maleic acid malfilamentoside A aglycon malfilamentoside B aglycon malsteroside C aglycon maltol mannan mannan backbone polysaccharide (ID 12034) mannan core mannan with inner core, ID 41207 manniflavanone marcogenin marmesinine aglycon mathemycin A aglycon mearnsetin meglutol meltoside aglycon menisdaurilide mericeramide A aglycon mericeramide B aglycon meso-hannokinol metachelin A aglycon metachelin B aglycon methanol-d3 methoxycarbonyldiorcinol methoxyneoglucobrassicin aglycon methylacetophenone methyldesacetylasperulosidic acid methylglyoxal-lysine dimer microcarpin monomelittoside monoterpene glycoside monotropein monotropein aglycon moracin P morroniside aglycon mudanpioside G aglycone mussaendoside Q aglycon mussaendosidic acid mutilin mycoketide C30 mycoketide C32 mycol-11E-enic acid mycolate (C80) mycolate derivative mycolate derivative B mycolate-arabinan-galactan myrotheside C aglycon myrotheside D aglycon N(6),N(6),N(6)-trimethyl-L-lysine N(6)-dimethyladenosine 5'-phosphomorpholidate N-(2-hydroxybenzyl)acetamide N-(2-hydroxyphenyl)-2-hydroxyacetamide N-(2-hydroxyphenyl)acetamide N-(3,4-dihydroxyphenyl)acetamide N-(diaminomethylidene)formamide N-acetyl-2,3-dihydroxypropenamine N-deformylated polysaccharide (ID 29630) N-hydroxy-5-norbornene-2,3-dicarboxylic acid imide N-hydroxy-solasodine N-methyl-L-proline N-methylacetimidoyl N-methylasimilobine N-nitroso N-nitroso (-OH) N1-(2-((3-hydroxypropyl)thio)ethyl)adipamide N6-benzyladenine (9-protonated) naphtalene-1,8-diol naphthalen-1-ylcarbamic acid naphthalene-1,4-diol naphthaleneacetic acid naringenin6C naringeninC8 nemotinic acid neoglucobrassicin neopentologenin neoprazerigenin A neoruscogenin 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] neosolaniol neriagenin nerolidol nidurufin nigakinone nigrosphaerin A aglycon nitrile nonacosanoic acid noricaritin norkurarinone norswertianin nortrachelogenin O-antigen (ID 10704) O-antigen (ID 11140) O-antigen (ID 11143) O-antigen (ID 11269) O-antigen (ID 11901) O-antigen (ID 11994) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen (ID 20062) O-antigen (ID 22402) O-antigen (ID 22660) O-antigen (ID 22805) O-antigen (ID 22807) O-antigen (ID 249000) O-antigen (ID 25367) O-antigen (ID 25397) O-antigen (ID 25565) O-antigen (ID 25687) O-antigen (ID 25696) O-antigen (ID 25699) O-antigen (ID 25876, 25878, 25879) O-antigen (ID 26257) O-antigen (ID 26383) O-antigen (ID 26896, ID 26895) O-antigen (ID 26929) O-antigen (ID 28461, ID 28462, ID 28463) O-antigen (ID 28556) O-antigen (ID 29296) O-antigen (ID 29300) O-antigen (ID 29393) O-antigen (ID 29667) O-antigen (ID 29942) O-antigen (ID 30515) O-antigen (ID 30648) O-antigen (ID 31692) O-antigen (ID 333) O-antigen (ID22695) O-antigen (IDs 22809, 22810) O-antigen + linker (ID 10241, ID 10243, ID 10244) O-antigen + linker (ID 10702, ID 10703) O-antigen + linker (ID 22015) O-antigen + linker {-3-aDDHep,-2-aDDHep,-6-aDDHep} O-antigen + outer core + inner core O-antigen ID 11706 O-antigen ID 11708, 11710 O-antigen ID 25706 O-demethylmetoprolol O-polysaccharide O-polysaccharide (ID 10792) O-polysaccharide (ID 10793) O-specific polysaccharide + core O-unit or O-antigen polymer obacunoic acid obtusine obtusolactam octa-2E,4E,6E-trienoic acid octacosane-1,3R,27R-triol octadec-9E-ene-1,18-diol OHCH2CH2OCH2CHNH2 olean-11,13(18)-dien-3α-ol-28-oic acid olean-11,13(18)-dien-3β,16α,23,28,30-pentol olean-11,13(18)-dien-3β,22β-diol-30-oic acid olean-11,13(18)-dien-3β,23,28-triol olean-11-en-3β,13α,23,28-tetrol olean-11-en-3β,22β,24-triol-30-oic acid olean-11-en-3β,22β-diol-30-oic acid olean-12-en-27-al-28-oic acid olean-12-en-28-oic acid olean-12-en-2β,3β,16α,24-tetrol-23,28-dioic acid olean-12-en-3α,23-diol-28,29-dioic acid olean-12-en-3β,11,23,28-tetrol olean-12-en-3β,11α,16β,28-tetrol olean-12-en-3β,11α,23,28-tetrol olean-12-en-3β,16α,21β,22α,24,28-hexol olean-12-en-3β,16α,21β,22α,28-pentol olean-12-en-3β,18α,22β-triol olean-12-en-3β,22α,24,29-tetrol olean-12-en-3β,22α,28-triol olean-12-en-3β,24-diol-30-oic acid olean-12-en-3β,6β,16α,28-tetrol olean-12-en-3β-ol-27,28-dioic acid olean-13(18)en-3β-ol-28-oic acid olean-18-en-3β,11α,16β,23,28-pentol olean-3β,12α-diol-28,13β-olide olean-9(11),12-dien-3α-ol-28-oic acid oleandolide oleyl alcohol oligo or polysaccharide side-branch oligoglucan ophioglonin orbiocrellin A aglycon osladin aglycon osmundalactone osthenol other -4)[Ac(1-2)bXMur(1-4)bDGlcNAc(1- chain outer core (ID 40642, ID 40647) oxidized xylose deuterated derivative oxophytodienoic acid oxymarmesin O{1}C{2}CO p-anisic acid p-coumaric alchohol p-menth-2-ene-1,6-diol pachygenol passifloric acid peaoniflorigenin pectolinarigenin peniciside aglycon pentadecan-7-ol peruvianoside A aglycon peruvianoside B aglycon peruvianursenol C pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon petranol petunioside A aglycon petunioside C aglycon phase I O side chain phaseoside IV aglycon phenolphtiocerol phenylacetate phenylethane-4,7,8-triol phlomurin aglycon phlomuroside aglycon phloretinC3 phloroacetophenone phlorobutyrophenone phloroglucin picrocrocin aglycon pierisformoside B aglycon pierisformoside C aglycon pinicolic acid C pityriacitrin D aglycon plantasioside aglycon platanoside plumieride aglycon podorhizol polymyxin B1 polysaccharide (ID 26986, ID 26987, or ID 26988) polysaccharide (IDs 224313, 124320, 124314) poriferasterol porphyra-334 precarthamin aglycon pregn-5-en-3β,16β-diol-20-one pregn-5-en-3β,17α,20α-triol pregn-5-en-3β,20β-diol pregn-5-ene-3β,14β-dihydroxy-7,20-dione pregn-6-ene-3,5,8,12,14,17,20-heptol pridentigenin E product of alkaline degradation of the aDGalp(1-3) progoitrin aglycon propane-1,3-diol propane-2,2-diol protein (Asp-VSG) protein (eGPI-mucin) protein CSP, MSP-1 to MSP-10 protein MSP-1 and MSP-2 protein nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn protein of sVSG prototimosaponin AIII aglycon pseudoaglycon 1 (NAc-pAG-Ub,Lb) pseudobaptigenin pseudoprototimosaponin AIII aglycon ptaquilosin pteridanone pterocarposide aglycon pulchelloside I aglycon pumiloside aglycon 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 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 sandrosaponin IV aglycon 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 sandrosaponin V aglycon 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 sandrosaponin V aglycon 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 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 secologanoside aglycon SMILES C=C[C@@H]1[C@H](C{9}C(O)=O)C({7}C(O)=O)=CO{2}[C@H]1O secologanoside aglycon sennidin A sennidin B sescandelin B shanzhiside aglycon SMILES C{8}[C@]2(O)C{6}[C@@H](O)C1/C{11}(C(=O)O)=C\O{1}[C@@H](O)C12 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 terezine L aglycon tetrabromobisphenol A tetrachlorobisphenol A tetradecan-2-ol tetradecan-2S-ol tetradecane-1,14-diol tetradecane-2,13-diol tetraether lipid (C95H189O16P) tetrahydroxysilan teucardoside aglycon thalicoside A2 aglycon thaxtomin A thaxtomin B the deacylated polysaccharide (ID26545, ID26546, ID26547, ID26548) thioacyl thregalose-lipid threo-coniferyl-pinoresinol derivative thunaloside aglycon tiglic alcohol tigogenin = SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] timosaponin E2 aglycon tinocordiside aglycon torachrysone torilolone tormentic acid tracherogenin trachyloban-19-oic acid trans-linalool-3,6-oxide trans-linalool-3,7-oxide trans-obacunoic acid trans-p-coumaric acid trans-p-menthane-1,7,8-triol traxillagenin tribromobisphenol A trichaspside C aglycon trichaspside D aglycon trichodin A trichosordarin A aglycon trifochalcanoloside I aglycon trifochalcanoloside II aglycon trifochalcanoloside III aglycon triglochinin aglycon tuberonic acid tubocaposide B aglycon uhdenoside aglycon umbellic acid umbilicaxanthone A umbilicaxanthone B undecane-1,11-diol undecaprenol) undefined tetrahydroxyflavon moiety undetermined structure of C15H22 aglycone unidentified C4H8N5 unidentified component unknown iridoid urdamycinone A aglycon urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O uroterpenol vanillin verbascosaponin A aglycon verbascosaponin aglycon verbenalin vernoniol A1 vernoniol A3 vernoniol A4 vernoniol B1 vernoniol B2 versicolorin B vespertiline vibo-quercitol (1-deoxy-myo-inositol) viburtinoside I aglycon virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside Z10 aglycon virescenoside Z16 aglycon virescenoside Z6 aglycon virescenoside Z7 aglycon virescenoside Z8 aglycon virescenoside Z9 aglycon viscidulin III volkenin aglycon vomilenine VSG-protein water elimination product of the aldehyde wogonin xanthone xanthorin 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-D-5-deoxy-5-methylthio-xylofuranose α-homonojirimycin α-mangostin α-zearalenol β-deutziogenin β-estradiol β-linked O-chain β-zearalenol Δ16-neriagenin ω-hydroxyxanthorin				202 129 78 69 57 55 47 44 43 43 42 41 40 40 40 35 35 34 34 33 31 31 31 31 31 30 30 29 28 28 27 27 26 24 24 24 24 23 23 22 22 22 22 21 21 21 20 20 20 19 19 19 19 18 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 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 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 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 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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	SMILES N{2}c1ccccn1    SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12  SMILES CC([C@@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O    SMILES O{3}C1=C(C2=C{53}C(O)={54}C(O){55}C(O)=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC{14}[C@]4(O)[C@]3([H])CC[C@@]([H])2C1  SMILES NCC{1}CO    SMILES C(CN){1}CO  SMILES {1}OP(OC)(N)=O  SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1  SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O  SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1{5}C(O)={6}C{7}C(O)={8}C3  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@]({27}C(O)=O)4[C@@](C)3CCC2C1(C)C  SMILES 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C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4  SMILES CCCCC{5}C(O)CC(O)C{1}C(O)=O    SMILES CCCCC{5}C(O)C{3}C(O)C{1}C(O)=O    SMILES CCCCC{5}[C@@H](O)C{3}[C@@H](O)C{1}C(=O)O  SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O  SMILES O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13  SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}[C@@]1(CC[C@@H](C){26}[CH2]O)O  SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H]){19}[C@](C)(O)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H]  SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C  SMILES CC[C@H](C)C[C@H](C)C[C@H](C){13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O  SMILES O{3}[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C){14}[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1  SMILES O{1}CCC1=CC=CC=C1  SMILES [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]  SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}C1(CC[C@@H](C){26}[CH2]O)O  SMILES C{20}[C@H](O){17}[C@]1(O)CC{14}[C@@]2(O)[C@]1(C){12}[C@H](O)C[C@H]3{8}[C@@]2(O)CC=C4[C@]3(C)CC{3}[C@H](O)C4  SMILES n1cccc{2}c1N  SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1C=C{7}C(O)={8}C3  SMILES CC([C@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O    SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O  SMILES O{54}C1=CC=C(/C=C/C2=C{3}C(O)=C{5}C(O)=C2)C=C1  SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O  SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O  SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C{3}[C@@H](O)C{1}[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H]    SMILES C[C@]12CC{3}[C@H](O)[C@@](C)({23}C(O)=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5  SMILES O=C(C){17}[C@]3(O)CC{14}[C@]4(O)C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C  SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C)CC5  SMILES C1=C{1}C(=CC=C1[N+](=O)[O-])O  SMILES Nc1ncnc2[nH]{9}cnc12    SMILES Nc1ncnc2{9}[nH]cnc12    SMILES Nc1ncnc2{1}[nH]cnc12    SMILES C1=NC2=NC=NC(={9}C2N1)N  SMILES N{2}C(C){1}CO  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 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 NCCCCC{1}O    SMILES NCCCC{1}CO  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{1}C1=CC={4}C(O)C=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 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{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 C/C(C)=C\CC/C(C)=C/{1}CO    SMILES C/C(CC/C=C(C)\C)=C\{1}CO    SMILES 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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-]#[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 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[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(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 O{6}CCCCCCS  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 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 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