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• Abietic Acid

IUPAC Name: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid | CAS Registry Number: 514-10-3
Synonyms: ABIETIC ACID, Abietate, Sylvic acid, l-Abietic acid, (-)-Abietic acid, Abietic acid, technical, Kyselina abietova [Czech], 7,13-Abietadien-18-oic acid, ABIETIC ACID, PRACT, Abieta-7,13-dien-18-oic acid, CCRIS 3183, A9424_SIGMA, NSC25149, 00010_FLUKA, CHEBI:28987, EINECS 208-178-3, NSC 25149, C20H30O2, 13-Isopropylpodocarpa-7,13-dien-15-oic acid, LMPR01040063

Molecular Formula:	C₂₀H₃₀O₂	Molecular Weight:	302.451000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N

• Acacetin

IUPAC Name: 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one | CAS Registry Number: 480-44-4
Synonyms: acacetin, Linarigenin, Linarisenin, Acacetine, Buddleoflavonol, Akatsetin, 4'-Methoxyapigenin, Acaceztin, Prestwick_49, ACAETIN, Apigenin 4'-methyl ether, Apisenin 4'-methyl ether, 5,7-Dihydroxy-4'-methoxyflavone, Apigenin 4'-dimethyl ether, Spectrum_000135, 5,7-Dioxy-4'-methoxyflavone, Prestwick0_000695, Prestwick1_000695, Prestwick2_000695, Prestwick3_000695

Molecular Formula:	C₁₆H₁₂O₅	Molecular Weight:	284.263480 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N

• Acetovanillone

IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)ethanone | CAS Registry Number: 498-02-2
Synonyms: apocynin, Acetoguaiacone, Apocynine, Acetoguaiacon, Acetovanilone, Acetovanyllon, Acetovanillon, 4-Acetyl-2-methoxyphenol, nchembio.83-comp20, 4'-Hydroxy-3'-methoxyacetophenone, 3-Methoxy-4-hydroxyacetophenone, Acetophenone, 4'-hydroxy-3'-methoxy-, CCRIS 7285, 1-(4-Hydroxy-3-methoxyphenyl)ethanone, 4-HYDROXY-3-METHOXYACETOPHENONE, WLN: 1VR DQ CO1, A10809_ALDRICH, Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-, MLS001304972, W508454_ALDRICH

Molecular Formula:	C₉H₁₀O₃	Molecular Weight:	166.173900 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: DFYRUELUNQRZTB-UHFFFAOYSA-N

• Adamantane

IUPAC Name: adamantane | CAS Registry Number: 281-23-2
Synonyms: ADAMANTANE, Adamantylidene, Adamantan, Adamantanylidene, Adamantane (8CI), Tricyclo(3.3.1.13,7)decane, tricyclo[3.3.1.1~3,7~]decane, Tricyclo[3.3.1.1(3,7)]decane, 100277_ALDRICH, CHEBI:40519, EINECS 206-001-4, CID9238, Tricyclo[3.3.1.13,7]decane, NSC 527913, NSC527913, Tricyclo[3.3.1.13,7]dec-2-yl, DB03627, Tricyclo(3.3.1.1(3,7))decylidene, LS-157064, ADM

Molecular Formula:	C₁₀H₁₆	Molecular Weight:	136.234040 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: ORILYTVJVMAKLC-UHFFFAOYSA-N

• Adenine

IUPAC Name: 7H-purin-6-amine | CAS Registry Number: 73-24-5
Synonyms: adenine, 6-Aminopurine, Adenin, Adeninimine, 1H-Purin-6-amine, Vitamin B4, Leuco-4, 2-aminopurine, Purine, 6-amino-, 9H-Purin-6-amine, Leucon, 6-Amino-1H-purine, 6-Amino-3H-purine, 6-Amino-7H-purine, 6-Amino-9H-purine, adenine-ring, Pedatisectine B, Adenine [JAN], 1jys, 1nli

Molecular Formula:	C₅H₅N₅	Molecular Weight:	135.126700 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N

• Agnuside

IUPAC Name: [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate | CAS Registry Number: 11027-63-7
Synonyms: MEGxp0_000767, ACon1_000039, CID442416, NCGC00168851-01, C09765, BRD-K25132901-001-01-5

Molecular Formula:	C₂₂H₂₆O₁₁	Molecular Weight:	466.435240 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	11

InChIKey: GLACGTLACKLUJX-QNAXTHAFSA-N

• Ajmalicine

Synonyms: Yohimbine, Yohimbin, Quebrachin, Quebrachine, Corynine, Aphrosol, corynanthine, Rauwolscine, APHRODINE, Johimbin, Yohimex, Yocon, (+)-Yohimbine, Yohimbic acid methyl ester, (+)-Yohimbin, Corynanthine tartrate, nchembio705-2, Prestwick0_000584, Prestwick1_000584, Prestwick2_000584

Molecular Formula:	C₂₁H₂₆N₂O₃	Molecular Weight:	354.442740 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N

• Ajmaline

Synonyms: ajmaline, Ajimalin, Ajimalin (TN), (+)-Ajmaline, Ajmaline (JP15), ajmalan-17alpha,21alpha-diol, CHEBI:28462, C06542, D00199

Molecular Formula:	C₂₀H₂₆N₂O₂	Molecular Weight:	326.432640 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: CJDRUOGAGYHKKD-HEFSZTOGSA-N

• Aldehyde C-6

IUPAC Name: hexanal | CAS Registry Number: 66-25-1
Synonyms: HEXANAL, Caproaldehyde, Caproic aldehyde, n-Caproaldehyde, Capronaldehyde, Hexaldehyde, Hexanaldehyde, n-Hexanal, Hexylaldehyde, n-Caproylaldehyde, Hexoic aldehyde, n-Hexaldehyde, 1-Hexanal, n-Capronaldehyde, C6 aldehyde, Hexyl aldehyde, n-Caproic aldehyde, Hexanal (natural), E-2-hexanal, Aldehyde C6

Molecular Formula:	C₆H₁₂O	Molecular Weight:	100.158880 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: JARKCYVAAOWBJS-UHFFFAOYSA-N

• Alkaloids

Molecular Formula:	C₃₂H₄₉NO₉	Molecular Weight:	591.732760 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	10

InChIKey: DBUCFOVFALNEOO-KGJVQZMGSA-N

• Allantoin

IUPAC Name: (2,5-dioxoimidazolidin-4-yl)urea | CAS Registry Number: 97-59-6
Synonyms: allantoin, Glyoxyldiureide, Cordianine, 5-Ureidohydantoin, Glyoxyldiureid, Allantol, Alantan, Sebical, Cutemol emollient, Uniderm A, AVC/Dienestrolcream, Ureidohydantoin, Hemocane, Psoralon, Septalan, Paxyl, Hydantoin, 5-ureido-, DL-Allantoin, Caswell No. 024, Glyoxylic diureide

Molecular Formula:	C₄H₆N₄O₃	Molecular Weight:	158.115440 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	3

InChIKey: POJWUDADGALRAB-UHFFFAOYSA-N

• Alliin

IUPAC Name: (2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid | CAS Registry Number: 556-27-4
Synonyms: SPECTRUM1505190, 3-(Allylsulphinyl)-L-alanine, CID87310, EINECS 241-773-6, C08265, 17795-26-5

Molecular Formula:	C₆H₁₁NO₃S	Molecular Weight:	177.221440 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: XUHLIQGRKRUKPH-ITZCMCNPSA-N

• Allocymene

IUPAC Name: (4E,6E)-2,6-dimethylocta-2,4,6-triene | CAS Registry Number: 3016-19-1
Synonyms: Alloocimene, ALLO-OCIMENE, Z-Neo-allo-ocimene, trans,trans-Alloocimene, OCIMENE, ALLO, OCIMENE, (4E,6E)-Allocimene, (4E,6E)-Alloocimene, 2,6-Dimethyl-2,4,6-octatriene, 2,4,6-Octatriene, 2,6-dimethyl-, OCIMENE, A110, 4-trans-6-trans-alloocimene, 2,6-Dimethylocta-2,4,6-triene, 289698_ALDRICH, EINECS 211-614-5, EINECS 221-153-1, MolPort-002-507-459, NSC 406263, GPN001001, NSC406263

Molecular Formula:	C₁₀H₁₆	Molecular Weight:	136.234040 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: GQVMHMFBVWSSPF-SOYUKNQTSA-N

• Aloe-emodine

IUPAC Name: 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione | CAS Registry Number: 481-72-1
Synonyms: Aloe-emodin, Aloe emodin, Rhabarberone, emodin, Aloeemodin, aloe emodine, EMODINE, 3-Hydroxymethylchrysazin, Ambap3320, 3-Hydroxymethylchrysazine, CCRIS 3526, MLS000697563, A7687_SIGMA, NSC 38628, NSC38628, EINECS 207-571-7, AIDS048396, 1,8-Dihydroxy-3-hydroxymethylanthraquinone, AIDS-048396, C15H10O5

Molecular Formula:	C₁₅H₁₀O₅	Molecular Weight:	270.236900 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N

• Aloin

IUPAC Name: (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one | CAS Registry Number: 1415-73-2
Synonyms: aloin, Barbaloin, Aloinum, Aloin A, Aloin [BAN], EINECS 215-808-0, NSC 227189, NSC 631263, LS-185038, 10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthrone, C10305, 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-, 10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone, (R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one, 1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone, 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone, 10361-17-8, 11019-96-8, 25429-08-7, 31017-11-5

Molecular Formula:	C₂₁H₂₂O₉	Molecular Weight:	418.393980 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	9

InChIKey: AFHJQYHRLPMKHU-WEZNYRQKSA-N

• alpha-Amyrin

IUPAC Name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol | CAS Registry Number: 638-95-9
Synonyms: Viminalol, alpha-Amyrenol, alpha-Amyrine, .alpha.-Amyrin, .alpha.-Amyrenol, Urs-12-en-3beta-ol, 53017_FLUKA, (3.beta.)-Urs-12-en-3-ol, AIDS070313, AIDS-070313, CID73170, CPD-8250, EINECS 211-352-1, LMPR01060011, NSC 114787, Urs-12-en-3-ol, (3beta)- (9CI), ST5411384, C08615, (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol

Molecular Formula:	C₃₀H₅₀O	Molecular Weight:	426.717400 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: FSLPMRQHCOLESF-SFMCKYFRSA-N

• alpha-Boswellic acid

IUPAC Name: (6aR,6bS,8aR,12aR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | CAS Registry Number: 471-66-9

Molecular Formula:	C₃₀H₄₈O₃	Molecular Weight:	456.700320 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: BZXULBWGROURAF-SLLOXPBESA-N

• Alpha-Naphthoflavone

IUPAC Name: 2-phenylbenzo[h]chromen-4-one | CAS Registry Number: 604-59-1
Synonyms: 7,8-Benzoflavone, alpha-Naphthoflavone, Benzo(h)flavone, alpha-Naphthylflavone, .alpha.-Naphthoflavone, .alpha.-Naphthylflavone, CCRIS 3607, N5757_ALDRICH, 2-Phenylbenzo(h)chromen-4-one, 7,8-Benzoflavone (7CI), Oprea1_054595, Oprea1_802803, N5757_SIGMA, 7,8-BF, 2-Phenyl-benzo[h]chromen-4-one, EINECS 210-071-1, AIDS105039, NSC 407011, AIDS-105039, CID11790

Molecular Formula:	C₁₉H₁₂O₂	Molecular Weight:	272.297380 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N

• Amentoflavone

IUPAC Name: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 1617-53-4
Synonyms: Didemethyl-ginkgetin, Ambap3272, 3',8''-Biapigenin, MLS000574827, MEGxp0_000924, 40584_FLUKA, AIDS000485, AIDS-000485, NSC295677, CID5281600, NSC 295677, SMR000156235, C10018, 4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, 4H-1-Benzopyran-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl), 79596-89-7

Molecular Formula:	C₃₀H₁₈O₁₀	Molecular Weight:	538.457920 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	10

InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N

• Amygdalin

IUPAC Name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile | CAS Registry Number: 29883-15-6
Synonyms: amygdalin, D-Amygdalin, (R)-Laenitrile, (R)-Amygdaloside, (R)-Amygdalin, STOCK1N-52529, CHEBI:17019, SMP1_000103, D(-)-Mandelonitrile-beta-D-gentiobioside, (-)-D-mandelonitrile beta-D-gentiobioside, TL8002322, C08325, D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside, (2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile

Molecular Formula:	C₂₀H₂₇NO₁₁	Molecular Weight:	457.428480 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	12

InChIKey: XUCIJNAGGSZNQT-JHSLDZJXSA-N

• Anthraquinone

IUPAC Name: anthracene-9,10-dione | CAS Registry Number: 84-65-1
Synonyms: ANTHRAQUINONE, 9,10-Anthracenedione, Anthradione, Hoelite, Morkit, 9,10-Anthraquinone, Anthrapel, Corbit, Anthracenedione, Anthrachinon, Anthracenequinone, 9,10-Dioxoanthracene, Anthra-9,10-quinone, Caswell No. 052A, 9,10-Anthrachinon, 9,10-Anthracendion, Spectrum_001527, Anthraquinone [BSI:ISO], anthracene-9,10-dione, SpecPlus_000645

Molecular Formula:	C₁₄H₈O₂	Molecular Weight:	208.212120 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N

• Apigenin

IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 520-36-5
Synonyms: apigenin, Apigenine, Chamomile, Apigenol, Spigenin, Versulin, 4',5,7-Trihydroxyflavone, Pelargidenon 1449, Prestwick_719, C.I. Natural Yellow 1, nchembio790-comp26, Tocris-1227, 5,7,4'-Trihydroxyflavone, BiomolKI_000078, Prestwick0_000414, Prestwick1_000414, Prestwick2_000414, Prestwick3_000414, Spectrum2_000428, Spectrum3_001882

Molecular Formula:	C₁₅H₁₀O₅	Molecular Weight:	270.236900 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N

• Arachidic Acid

IUPAC Name: icosanoic acid | CAS Registry Number: 506-30-9
Synonyms: Arachidic acid, Icosanoic acid, EICOSANOIC ACID, Arachic acid, n-Eicosanoic acid, arachidate, eicosanoate, icosanoate, Arachinsaeure, eicosoic acid, Arachidinic acid, Sodium icosanoate, Calcium diicosanoate, Potassium icosanoate, ARACHIDIC_ACID, nchembio.103-comp14, ARACHIDIC ACID, TECH, icosanoic acid (n-C20:0), WLN: QV19, A3631_SIGMA

Molecular Formula:	C₂₀H₄₀O₂	Molecular Weight:	312.530400 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: VKOBVWXKNCXXDE-UHFFFAOYSA-N

• Arachidic Acid Methyl Ester

IUPAC Name: methyl icosanoate | CAS Registry Number: 1120-28-1
Synonyms: Methyl arachidate, Methyl arachisate, Methyl icosanoate, METHYL EICOSANOATE, Eicosanoic acid, methyl ester, Arachidic acid methyl ester, Arachidic acid methylester, A3881_SIGMA, 10941_FLUKA, CID14259, EINECS 214-304-8, OR30638, AI3-36455

Molecular Formula:	C₂₁H₄₂O₂	Molecular Weight:	326.556980 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: QGBRLVONZXHAKJ-UHFFFAOYSA-N

• Arbutin

IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol | CAS Registry Number: 497-76-7
Synonyms: arbutin, Uvasol, Ursin, Arbutoside, beta-Arbutin, p-Arbutin, Spectrum_000786, SpecPlus_000314, Prestwick3_001026, Spectrum2_000662, Spectrum3_001233, Spectrum4_001474, Spectrum5_000147, BSPBio_001211, BSPBio_002706, KBioGR_002047, KBioSS_001266, SPECTRUM300539, A4256_SIGMA, DivK1c_006410

Molecular Formula:	C₁₂H₁₆O₇	Molecular Weight:	272.251240 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	7

InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N

• Arcaine Sulfate

IUPAC Name: 2-[4-(diaminomethylideneamino)butyl]guanidine; sulfuric acid | CAS Registry Number: 14923-17-2
Synonyms: Arcaine sulfate, arcaine, Arcaine sulfate salt, Prestwick_1059, 1,4-Diguanidinobutane, ARCAINE SULPHATE, A0384_SIGMA, SPECTRUM1500706, 544-05-8 (Parent), 1,4-Diguanidinobutane sulfate salt, EINECS 253-118-1, CID119020, 1,1'-Tetramethylenediguanidine sulphate, NCGC00093576-01, NCGC00093576-02, NCGC00093576-03, NCGC00093576-04, EU-0100062, 36587-93-6

Molecular Formula:	C₆H₁₈N₆O₄S	Molecular Weight:	270.309920 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	10

InChIKey: RWTGFMPOODRXIM-UHFFFAOYSA-N

• Arecoline Hydrobromide

IUPAC Name: methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate hydrobromide | CAS Registry Number: 300-08-3
Synonyms: Arecoline hydrobromide, Taeniolin, Arecoline bromide, Prestwick_958, ARECOLINE HBr, Arekolinhydrobromid [German], C8H13NO2.HBr, MLS000028840, SPECTRUM1500680, 46063_RIEDEL, 10980_FLUKA, EINECS 206-087-3, NSC 31750, Arecaidine methyl ester hydrobromide, NCGC00093563-01, NCGC00093563-02, NCGC00093563-03, NCGC00093563-04, NCGC00093563-05, NCGC00093563-06

Molecular Formula:	C₈H₁₄BrNO₂	Molecular Weight:	236.106260 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N

• Aristolochic acid

IUPAC Name: 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid | CAS Registry Number: 313-67-7
Synonyms: Tardolyt, Aristolochin, Aristolochic acid I, Birthwort, Aristolochiazaeure, Aristolochic acid A, Aristolochic acid-I, ARISTOLOCHINE, Spectrum_001156, SpecPlus_000448, Spectrum2_000822, Spectrum3_001114, Spectrum4_001952, Spectrum5_000729, NCIMech_000812, CCRIS 1544, TR 1736, BSPBio_001440, BSPBio_002848, KBioGR_000160

Molecular Formula:	C₁₇H₁₁NO₇	Molecular Weight:	341.271740 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N

• Artemisinin

Synonyms: artemisinin, Artemisinine, Qinghaosu, Arteannuin, Qing Hau Sau, (+)-Arteannuin, Prestwick_818, Artemisinin (INN), nchembio806-comp6, nchembio875-comp2, nchembio.87-comp18, UPCMLD-DP074, SPECTRUM1503042, 361593_ALDRICH, UPCMLD-DP074:001, AIDS001420, BB_NC-0820, AIDS-001420, NSC369397, SDCCGMLS-0066721.P001

Molecular Formula:	C₁₅H₂₂O₅	Molecular Weight:	282.332180 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: BLUAFEHZUWYNDE-DCJAHCNHSA-N

• Asarone

IUPAC Name: 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene | CAS Registry Number: 2883-98-9
Synonyms: beta-Asarone, Etherophenol, Asaron, trans-Isoasaron, Asarum camphor, alpha-Asarone, cis-Asarone, trans-Isoasarone, Asarabacca camphor, TRANS-ASARONE, 221074_ALDRICH, CCRIS 1596, HSDB 3464, EINECS 220-743-6, BRN 1910606, cis-1-Propenyl-2,4,5-trimethoxybenzene, cis-2,4,5-Trimethoxy-1-propenylbenzene, AI3-36725, (E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene, (E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene

Molecular Formula:	C₁₂H₁₆O₃	Molecular Weight:	208.253640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: RKFAZBXYICVSKP-WAYWQWQTSA-N

• Ascorbic Acid

IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one | CAS Registry Number: 50-81-7
Synonyms: ascorbic acid, l-ascorbic acid, vitamin C, Ascorbicap, ascorbate, L-ascorbate, Ascoltin, Ascorbutina, Laroscorbine, Testascorbic, Vitascorbol, Allercorb, Ascorbajen, Ascorteal, Cescorbat, Cetemican, Cevitamin, Citriscorb, Lemascorb, Natrascorb

Molecular Formula:	C₆H₈O₆	Molecular Weight:	176.124120 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N

• Asiatic Acid

IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid | CAS Registry Number: 464-92-6
Synonyms: Asiatic acid, Ambap908, CID119034, NSC 166063, NSC-166063, LS-193512, C08617, Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4alpha)-, Urs-12en-28-oic acid, 2,3,23-trihydroxy-, (2alpha, 3beta, 4alpha)-, 0AS

Molecular Formula:	C₃₀H₄₈O₅	Molecular Weight:	488.699120 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N

• Astaxanthin

IUPAC Name: 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one | CAS Registry Number: 472-61-7
Synonyms: Astaxanthine, Ovoester, Spectrum5_000658, Astaxanthin, (3S,3'S)-, CCRIS 7118, BSPBio_002736, MLS001332555, MLS001332556, MLS002153390, A9335_SIGMA, SPECTRUM1502235, NSC635689, EINECS 207-451-4, HSDB 7468, AIDS135636, NSC 635689, AIDS-135636, C40H52O4, Astaxanthin, all-trans-, (3S,3'S)-, 3,3'-Dihydroxy-beta-carotene-4,4'-dione

Molecular Formula:	C₄₀H₅₂O₄	Molecular Weight:	596.838480 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: MQZIGYBFDRPAKN-QISQUURKSA-N

• ATROPINE SULFATE MONOHYDRATE

IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate; sulfuric acid; dihydrate | CAS Registry Number: 73791-47-6
Synonyms: Barbidonna, Atropine, sulfate (2:1), monohydrate, CID52507, LS-22225, Benzeneacetic acid, alpha-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, sulfate (2:1) (salt), dihydrate

Molecular Formula:	C₃₄H₅₂N₂O₁₂S	Molecular Weight:	712.847880 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	14

InChIKey: BXSVDJUWKSRQMD-UHFFFAOYSA-N

• Aucubin

IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | CAS Registry Number: 479-98-1
Synonyms: Ambap2262, MEGxp0_001729, 55561_FLUKA, ACon1_002452, EINECS 207-540-8, AIDS031379, NSC 407293, AIDS-031379, CID91458, LMPR01020107, NSC407293, ZINC04098334, NCGC00169833-01, LS-183147, C09771, 1,4a,5,7a-Tetrahydro-5-hydroxy-7-hydroxymethylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside, (1S-(1alpha,4aalpha,5alpha,7aalpha))-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-((1S,4aR,5R,7aS)-5-Hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-1-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol

Molecular Formula:	C₁₅H₂₂O₉	Molecular Weight:	346.329780 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	9

InChIKey: RJWJHRPNHPHBRN-FKVJWERZSA-N

• Azadirachtin A

Synonyms: azadirachtin, Neemix, bioneem, azadirachtin B, NeemAzal, Azadirachtin-A, Neemix 4.5 EC, CCIRS 9142, CHEBI:2942, HSDB 7372, C35H44O16, NSC368675, CID5281303, EPA Pesticide Chemical Code 121701, LMPR0106100001, NSC 368675, NCGC00163746-01, LS-95268, C08748, 170906-04-4

Molecular Formula:	C₃₅H₄₄O₁₆	Molecular Weight:	720.714260 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	16

InChIKey: FTNJWQUOZFUQQJ-NDAWSKJSSA-N

• Azulene

IUPAC Name: azulene | CAS Registry Number: 275-51-4
Synonyms: azulene, Azunamic, azulen, Cyclopentacycloheptene, Azotesin, Azulekeep, Bicyclo[5.3.0]decapentaene, Bicyclo(5.3.0)decapentaene, A97203_ALDRICH, 37879_RIEDEL, 37879_FLUKA, AZULENE, M.P. 99 C, CHEBI:31249, EINECS 205-993-6, CID9231, NSC 89248, C10H8, NSC89248, Bicyclo(5.3.0)-1,3,5,7,9-decapentaene, LS-23565

Molecular Formula:	C₁₀H₈	Molecular Weight:	128.170520 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: CUFNKYGDVFVPHO-UHFFFAOYSA-N

• Baicalein

IUPAC Name: 5,6,7-trihydroxy-2-phenylchromen-4-one | CAS Registry Number: 491-67-8
Synonyms: baicalein, 5,6,7-Trihydroxyflavone, Biacalein, Sho-saiko-to, nchembio.65-comp3, Spectrum_000427, Tocris-1761, SpecPlus_000758, Spectrum2_000466, Spectrum3_001608, Spectrum4_000537, Spectrum5_001418, Oprea1_765614, BSPBio_003215, KBioGR_001173, KBioSS_000907, DivK1c_006854, SPECTRUM1504002, SPBio_000572, NSC661431

Molecular Formula:	C₁₅H₁₀O₅	Molecular Weight:	270.236900 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N

• Baicalin

IUPAC Name: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | CAS Registry Number: 21967-41-9
Synonyms: Baicalein 7-O-glucuronide, Baicalein-7-D-glucuronide, 572667_ALDRICH, CHEBI:2981, STOCK1N-21299, TJN-151, AIDS001402, 7-D-Glucuronic acid-5,6-dihydroxyflavone, AIDS-001402, CID64982, LS-71490, C10025, 5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid, beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, 100647-26-5, 27462-75-5, 31564-28-0

Molecular Formula:	C₂₁H₁₈O₁₁	Molecular Weight:	446.361020 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	11

InChIKey: IKIIZLYTISPENI-ZFORQUDYSA-N

• Bavachinin A

IUPAC Name: 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one | CAS Registry Number: 19879-30-2
Synonyms: Bavachinin, 7-O-Methylbavachin, BRN 3629340, CID122835, LMPK12140040, LS-39562, ST5331516, 4'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone, 5-18-04-00132 (Beilstein Handbook Reference), Flavanone, 4'-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-, Flavanone, 4'-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)- (8CI), 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-butenyl)-, (S)-

Molecular Formula:	C₂₁H₂₂O₄	Molecular Weight:	338.396980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: VOCGSQHKPZSIKB-UHFFFAOYSA-N

• Behenic Acid

IUPAC Name: docosanoic acid | CAS Registry Number: 112-85-6
Synonyms: Docosanoic acid, Behenic acid, Docosoic acid, Docosanoate, 1-Docosanoic acid, Docosansaeure, Dokosansaeure, Behensaeure, N-DOCOSANOIC ACID, Docosanic acid, Hydrofol Acid 560, Glycon B-70, Hydrofol 2022-55, BEHENIC ACID, REAG, BEHENIC ACID, 85%, HSDB 5578, 216941_ALDRICH, CH3-[CH2]20-COOH, 11909_FLUKA, CHEBI:28941

Molecular Formula:	C₂₂H₄₄O₂	Molecular Weight:	340.583560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: UKMSUNONTOPOIO-UHFFFAOYSA-N

• Bergamottin

IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one | CAS Registry Number: 7380-40-7
Synonyms: Bergamotine, Bergamotin, Bergaptin, 5-Geranoxypsoralen, CCRIS 8085, 01338_FLUKA, MolPort-000-881-227, TNP00285, NSC710599, AKJ-214-13, CID5471349, NCGC00017345-01, NCGC00161832-01, 4-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-

Molecular Formula:	C₂₁H₂₂O₄	Molecular Weight:	338.396980 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N

• Bergapten

IUPAC Name: 4-methoxyfuro[3,2-g]chromen-7-one | CAS Registry Number: 484-20-8
Synonyms: 5-Methoxypsoralen, bergaptene, Heraclin, Majudin, Pentaderm, Psoraderm, BERGAPTAN, Isopimpinellin, Bergapten(e), O-Methylbergaptol, 5-Methoxy psoralen, Pentaderm (TN), 5-Methoxyfuranocoumarin, 5-Mop, Spectrum_000794, Spectrum2_000534, Spectrum3_000663, Spectrum4_001478, Spectrum5_000155, 5-Methoxy-6,7-furanocoumarin

Molecular Formula:	C₁₂H₈O₄	Molecular Weight:	216.189520 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: BGEBZHIAGXMEMV-UHFFFAOYSA-N

• Bergaptol

IUPAC Name: 4-hydroxyfuro[3,2-g]chromen-7-one | CAS Registry Number: 486-60-2
Synonyms: 5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin, Psoralin, 5-hydroxy-, 5-hydroxyfurocoumarins, 5-hydroxyfuranocoumarins, an 5-hydroxyfurocoumarin, BSPBio_002390, MLS002472898, SPECTRUM1505137, NSC341958, CHEBI:17377, CHEBI:52058, AIDS031287, AIDS-031287, CID5280371, NSC 341958, NCGC00096026-01, NCGC00178678-01, SMR001397009, 4-Hydroxy-7H-furo[3,2-g]chromen-7-one

Molecular Formula:	C₁₁H₆O₄	Molecular Weight:	202.162940 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: GIJHDGJRTUSBJR-UHFFFAOYSA-N

• Bergenin

IUPAC Name: (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one | CAS Registry Number: 477-90-7
Synonyms: bergenin, Bergenin (JAN), Bergenin [JAN], MLS001213180, AIDS031337, BB_NC-1749, AIDS-031337, CID66065, NSC383465, NSC661749, ZINC04046820, 477-90-7 (ANYDROUS), SMR000542844, C09919, D01040, 3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one, 3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one, 4-Methoxy-2-(tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl)alpha-resorcylic acid gamma lactone, 5956-63-8, Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-

Molecular Formula:	C₁₄H₁₆O₉	Molecular Weight:	328.271440 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	9

InChIKey: YWJXCIXBAKGUKZ-HJJNZUOJSA-N

• Beta Carotene

IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene | CAS Registry Number: 7235-40-7
Synonyms: beta-carotene, beta,beta-Carotene, Carotaben, Solatene, beta Carotene, Provitamin A, Provatene, Serlabo, Betacarotene, Vetoron, .beta. Carotene, Solatene (caps), trans-B-Carotene, Karotin [Czech], beta-Karotin, Food orange 5, b-Carotene, beta;-Carotene, .beta.-Carotene, Natural Yellow 26

Molecular Formula:	C₄₀H₅₆	Molecular Weight:	536.872640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N

• beta-Amyrin

IUPAC Name: (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol | CAS Registry Number: 559-70-6
Synonyms: Amyrin, beta-Amyrenol, beta.-Amyrenol, beta.-Amyrin, Olean-12-en-3beta-ol, 09236_FLUKA, CHEBI:544194, MolPort-003-925-568, AIDS058054, AIDS-058054, CID73145, (3-.beta.)-Olean-12-en-3-ol, EINECS 209-204-6, ZINC03978270, LMPR0106140001, NSC 527971, Olean-12-en-3-ol, (3beta)- (9CI), C08616, (3S,4aR,5R,6aR,6bR,8S,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol

Molecular Formula:	C₃₀H₅₀O	Molecular Weight:	426.717400 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: JFSHUTJDVKUMTJ-QHPUVITPSA-N

• Beta-Carotene

IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

Molecular Formula:	C₄₀H₅₆	Molecular Weight:	536.872640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N

• beta-Naphthoflavone

IUPAC Name: 3-phenylbenzo[f]chromen-1-one | CAS Registry Number: 6051-87-2
Synonyms: beta-naphthoflavone, beta-NF, 5,6-BENZOFLAVONE, beta Naphthoflavone, 5,6 Benzoflavone, .beta.-Naphthoflavone, CCRIS 3262, Oprea1_399775, Oprea1_721265, N3633_SIGMA, EINECS 227-958-4, 3-Phenyl-1H-naphtho(2,1-b)pyran-1-one, NSC 136015, WLN: T B666 CV FOJ ER, C19H12O2, BRN 0018991, 3-Phenyl-1H-benzo[f]chromen-1-one, NSC136015, ZINC00057645, 1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl-

Molecular Formula:	C₁₉H₁₂O₂	Molecular Weight:	272.297380 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N

• Betonicine

IUPAC Name: (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate | CAS Registry Number: 515-25-3
Synonyms: (-)-Betonicine, 4-hydroxy-stachydrine, AIDS013405, AIDS-013405, EINECS 208-195-6, CID164642, NSC655264, NSC 655264, C08269, 4-Hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate, (2S-trans)-2-Carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium, Pyrrolidinium, 2-carboxy-4-hydroxy-1,1-dimethyl-, inner salt, (2S,4S)-, Pyrrolidinium, 2-carboxy-4-hydroxy-1,1-dimethyl-, hydroxide, inner salt, (2S-trans)-

Molecular Formula:	C₇H₁₃NO₃	Molecular Weight:	159.183020 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: MUNWAHDYFVYIKH-RITPCOANSA-N