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• ABD-F

IUPAC Name: 4-fluoro-2,1,3-benzoxadiazole-7-sulfonamide | CAS Registry Number: 91366-65-3
Synonyms: 4-Fluoro-7-sulfamoylbenzofurazan, F3639_SIGMA, ZINC02384659, 7-Fluorobenzofurazan-4-sulfonamide, CID122067, 4-Benzofurazansulfonamide, 7-fluoro-, 4-(Aminosulfonyl)-7-fluorobenzofurazane, LT03511091, 7-Fluoro-2,1,3-benzoxadiazole-4-sulfonamide, 4-(aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole, 7-FLUORO-2,1,3-BENZOXA-DIAZOLE-4-SULFONAMIDE

Molecular Formula:	C₆H₄FN₃O₃S	Molecular Weight:	217.177663 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: XROXHZMRDABMHS-UHFFFAOYSA-N

• Allo-Purinol

IUPAC Name: 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one | CAS Registry Number: 315-30-0
Synonyms: allopurinol, Zyloprim, Lopurin, Zyloric, Uripurinol, Atisuril, Bleminol, Embarin, Foligan, Milurit, Progout, Urosin, Anoprolin, Cellidrin, Epidropal, Suspendol, Alositol, Apulonga, Bloxanth, Caplenal

Molecular Formula:	C₅H₄N₄O	Molecular Weight:	136.111460 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: OFCNXPDARWKPPY-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

• Baccatine III

Synonyms: Baccatin III, Baccatin- III, B8154_SIGMA, CHEBI:32898, NSC 330753, ZINC04102268, LS-183707, C11900, 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-, [2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate

Molecular Formula:	C₃₁H₃₈O₁₁	Molecular Weight:	586.626820 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	11

InChIKey: OVMSOCFBDVBLFW-VHLOTGQHSA-N

• Benzoic Acid, 2,4-Difluoro-5-Nitro-, Methyl Ester

IUPAC Name: methyl 2,4-difluoro-5-nitrobenzoate | CAS Registry Number: 125568-71-0
Synonyms: Methyl 2,4-difluoro-5-nitrobenzoate, 2,4-DIFLUORO-5-NITROBENZOIC ACID METHYL ESTER, BENZOIC ACID, 2,4-DIFLUORO-5-NITRO-, METHYL ESTER, SureCN2247382, AGN-PC-009AM2, MolPort-008-145-992, ANW-49519, AKOS009485781, AS00603, AK-39202, BR-39202, KB-17527, AM20020331, FT-0695094, X9629, 2,4-Difluoro-5-nitro-benzoic acid methyl ester, I01-1653

Molecular Formula:	C₈H₅F₂NO₄	Molecular Weight:	217.126406 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: KLMBOVOUTOBMLS-UHFFFAOYSA-N

• Benzopinacol

IUPAC Name: 1,1,2,2-tetra(phenyl)ethane-1,2-diol | CAS Registry Number: 464-72-2
Synonyms: Benzopinacone, Benzpinacol, Benzpinacone, Benzopinacole, Benzophenone pinacol, Tetraphenylethylene glycol, Tetraphenyl-1,2-ethanediol, alpha,alpha'-Bibenzhydrol, B9807_ALDRICH, Oprea1_328770, 1,1,2,2-Tetraphenyl-1,2-ethanediol, 1,2-Ethanediol, 1,1,2,2-tetraphenyl-, .alpha.,.alpha.'-Bibenzhydrol, 88002_FLUKA, EINECS 207-356-8, 1,1,2,2-Tetraphenylethylene glycol, NSC1973, NSC 120377, 1,1,2,2-Tetraphenylethane-1,2-diol, NSC120377

Molecular Formula:	C₂₆H₂₂O₂	Molecular Weight:	366.451680 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: MFEWNFVBWPABCX-UHFFFAOYSA-N

• Biotin

IUPAC Name: 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid | CAS Registry Number: 58-85-5
Synonyms: biotin, d-biotin, coenzyme R, vitamin H, Bioepiderm, Vitamin B7, Biodermatin, Medebiotin, Injacom H, Meribin, Factor S, beta-Biotin, Vitamin Bw, Bios II, 1avd, 1ndj, 1stp, 1swg, 1swk, 1swn

Molecular Formula:	C₁₀H₁₆N₂O₃S	Molecular Weight:	244.310640 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

• Camptothecin

Synonyms: camptothecin, Camptothecine, d-Camptothecin, (S)-Camptothecin, (+)-Camptothecin, (+)-Camptothecine, 20(S)-Camptothecine, 20(S)-Camptothecin, Camptothecine (8CI), Prestwick_102, (S)-(+)-Camptothecin, Camptothecine (S,+), Spectrum_000299, Tocris-1100, (S)-()-Camptothecin, SpecPlus_000712, Prestwick0_000200, Prestwick1_000200, Prestwick2_000200, Prestwick3_000200

Molecular Formula:	C₂₀H₁₆N₂O₄	Molecular Weight:	348.352040 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N

• Citrus Aurantium Extract

IUPAC Name: 4-[1-hydroxy-2-(methylamino)ethyl]phenol | CAS Registry Number: 94-07-5
Synonyms: Synephrine, Oxedrine, p-Synephrine, Sympatol, Sympaethamine, Parasympatol, Analeptin, Sympathol, Synephrin, Synthenate, Simpalon, Simpatol, p-Oxedrine, Sympaethamin, Ethaphene, l-Synephrine, l-Sympatol, Synefrin [Czech], (+)-Synephrine, (-)-Synephrine

Molecular Formula:	C₉H₁₃NO₂	Molecular Weight:	167.205020 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N

• Colchicine

IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide | CAS Registry Number: 64-86-8
Synonyms: colchicine, Colchicina, Colchicin, Colsaloid, Condylon, Colchineos, Colchisol, Colcin, Colchicinum, spindle poison, ColBenemid, 7alphaH-Colchicine, Colstat, Col-Probenecid, Mixture Name, Colchicine [JAN], Proben-C, Colchicin [German], (S)-colchicine, Colchicine (TN)

Molecular Formula:	C₂₂H₂₅NO₆	Molecular Weight:	399.437000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N

• Cytidine-5'-Triphosphate Disodium Salt

IUPAC Name: disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate | CAS Registry Number: 123334-07-6
Synonyms: A805056, disodium [[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate, disodium [[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanidyl-phosphoryl] hydrogen phosphate

Molecular Formula:	C₉H₁₄N₃Na₂O₁₄P₃	Molecular Weight:	527.119985 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	14

InChIKey: NFQMDTRPCFJJND-UHFFFAOYSA-L

• Cytidines

IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one | CAS Registry Number: 65-46-3
Synonyms: cytidine, Cytosine riboside, cytosine, Posilent, Cytidin, Zytidin, Posilent (TN), beta.-D-Ribo-C, 1beta-Ribofuranosylcytosine, Cytosine beta-D-riboside, 1-beta-Ribofuranosylcytosine, CP-C, 1-beta-D-Ribofuranosylcytosine, beta-D-Ribofuranoside, cytosine-1, 1beta-D-Ribofuranosylcytosine, MLS000049947, 1-beta-D-ribosyl- (6CI), C122106_ALDRICH, C4654_SIGMA, Cytosine, 1-beta-D-ribofuranosyl-

Molecular Formula:	C₉H₁₃N₃O₅	Molecular Weight:	243.216620 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N

• Daidzein

IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 486-66-8
Synonyms: daidzein, Daidzeol, Diadzein, Isoaurostatin, 4',7-Dihydroxyisoflavone, 7,4'-Dihydroxyisoflavone, Daidzein (6CI), nchembio.76-comp16, Spectrum_000255, Tocris-1417, BiomolKI_000060, Spectrum2_000053, Spectrum3_000191, Spectrum4_001964, Spectrum5_000857, Lopac-D-7802, BiomolKI2_000066, UPCMLD-DP052, CCRIS 7600, Lopac0_000412

Molecular Formula:	C₁₅H₁₀O₄	Molecular Weight:	254.237500 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N

• Dehydro-Iso-Androsterone Acetate

IUPAC Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate | CAS Registry Number: 853-23-6
Synonyms: Prasterone acetate, Androstenolone acetate, Dehydroepiandrosterone acetate, Dehydroisoandrosterone acetate, Prestwick0_000937, Prestwick1_000937, Prestwick2_000937, Prestwick3_000937, Dehydroisoandrosterone 3-acetate, CCRIS 7926, Dehydroepiandrosterone 3-acetate, BSPBio_000874, trans-Dehydroandrosterone acetate, MLS002154068, SPBio_003043, Dehydroisoandosterone 3-acetate, 390089_ALDRICH, BPBio1_000962, 3-beta-Acetoxydehydroepiandrosterone, SKF 2847

Molecular Formula:	C₂₁H₃₀O₃	Molecular Weight:	330.461100 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: NCMZQTLCXHGLOK-ZKHIMWLXSA-N

• Di-Tert-Butyl Hydrazodicarboxylate

IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate | CAS Registry Number: 16466-61-8
Synonyms: Di-tert-butyl bicarbamate, tert-Butyl hydrazodiformate, Di-tert-butyl hydrazodiformate, 140465_ALDRICH, ZINC02146719, CID85431, EINECS 240-512-3, di(tert-butyl) 1,2-hydrazinedicarboxylate, LT00453977

Molecular Formula:	C₁₀H₂₀N₂O₄	Molecular Weight:	232.276800 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: TYSZETYVESRFNT-UHFFFAOYSA-N

• Diosgenin

Synonyms: DIOSGENIN, Yamogenin, 3beta-Hydroxy-5-spirostene, D1634_SIGMA, (25R)-5-Spirosten-3beta-ol, CID99474, NSC 226132, Spirost-5-en-3-ol, (3beta,25S)-, C08898, 512-06-1

Molecular Formula:	C₂₇H₄₂O₃	Molecular Weight:	414.620580 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: WQLVFSAGQJTQCK-VKROHFNGSA-N

• Ecdysterone

IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | CAS Registry Number: 5289-74-7
Synonyms: beta-Ecdysone, Polypodine A, Crustecdysone, Isoinokosterone, Viticosterone, Commisterone, Crustecdyson, Ecdysteron, 20-HYDROXYECDYSONE, 20-OH ecdysone, ECDYSONE, Insect moulting hormone, THE-7, MLS001164644, H5142_SIGMA, CHEBI:16587, AIDS013374, AIDS-013374, NSC629484, ZINC04165898

Molecular Formula:	C₂₇H₄₄O₇	Molecular Weight:	480.634060 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	7

InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N

• Emodin

IUPAC Name: 1,3,8-trihydroxy-6-methylanthracene-9,10-dione | CAS Registry Number: 518-82-1
Synonyms: emodin, Emodol, Schuttgelb, Frangula emodin, Rheum emodin, Archin, Frangulic acid, Persian Berry Lake, rheum emodium, Frangula-emodin, Aloe emodin, Emodin, Rheum, Emodin, Frangula, persian b erry lake, C.I. Natural Yellow 14, Spectrum_001954, 1f0q, SpecPlus_000332, Spectrum2_000895, Spectrum3_000742

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

InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N

• Esculin

IUPAC Name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one | CAS Registry Number: 531-75-9
Synonyms: aesculin, Esculoside, Enallachrome, Polychrome, Bicolorin, Crataegin, Esculine, Polychrom, Escosyl, Vitamin C2, Spectrum_000361, Esculetin 6-O-glucoside, Spectrum2_000576, Spectrum3_000731, Spectrum4_001923, Spectrum5_000845, Esculetin 6-b-D-glucoside, BSPBio_002282, KBioGR_002266, KBioSS_000841

Molecular Formula:	C₁₅H₁₆O₉	Molecular Weight:	340.282140 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	9

InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N

• Ethyl 2-aminothiazole-4-carboxylate

IUPAC Name: ethyl 2-amino-1,3-thiazole-4-carboxylate | CAS Registry Number: 5398-36-7
Synonyms: TimTec1_000957, Oprea1_347195, Oprea1_396207, NSC4464, AIDS073075, AIDS-073075, ALBB-005840, NSC 4464, NSC43547, NSC 43547, SBB000178, ZINC01246200, E2339G1, SDCCGMLS-0065431.P001, SDCCGMLS-0065431.P002, NCGC00174941-01, BAS 00084455, ethyl 2-amino-1,3-thiazole-4-carboxylate, AI3-18592, TL8003539

Molecular Formula:	C₆H₈N₂O₂S	Molecular Weight:	172.204920 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: XHFUVBWCMLLKOZ-UHFFFAOYSA-N

• Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate

IUPAC Name: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate | CAS Registry Number: 175277-03-9
Synonyms: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate, SBB066582, ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate, ethyl4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate, ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate, 5-thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-, ethyl ester, ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylate, ZINC00121880, AC1MC6Y4, SureCN2886858, CTK0H4492, MolPort-000-146-626, ANW-74302, AKOS005063952, AG-B-06480, RP16398, AK-63508, KB-83152, Q279, AB1007423

Molecular Formula:	C₁₄H₁₂F₃NO₂S	Molecular Weight:	315.310790 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	7

InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N

• Fura 2-AM

IUPAC Name: acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate | CAS Registry Number: 108964-32-5
Synonyms: Fura- 2-AM, Fura-?2-AM, FURA 2-AM, FURA 2/AM, F0888_SIAL, 47989_FLUKA, 47989_SIGMA, MolPort-003-934-368, Fura-2 pentakis(acetoxymethyl) ester, CID3364574, CID 3364574, 1-[2-(5-Carboxyoxazol-2-yl)-6-aminobenzofuran-5-oxy]-2-(2′-amino-5′-methylphenoxy)-ethane-N,N,N′N′-tetraacetic Acid Pentaacetoxymethyl Ester, 1-[6-Amino-2-(5-carboxy-2-oxazolyl)-5-benzofuranyloxy]-2-(2-amino-5-methylphenoxy) ethane-N,N,N',N'-tetraacetic acid, pentaacetoxymethyl ester

Molecular Formula:	C₄₄H₄₇N₃O₂₄	Molecular Weight:	1001.849680 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	27

InChIKey: VPSRLGDRGCKUTK-UHFFFAOYSA-N

• Genistein

IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 446-72-0
Synonyms: genistein, Genisteol, Genisterin, Prunetol, Sophoricol, Genestein, Differenol A, Isoflavone, Bonistein, 4',5,7-Trihydroxyisoflavone, 5,7,4'-Trihydroxyisoflavone, Lactoferrin-genistein, nchembio.76-comp6, Spectrum_000320, Tocris-1110, 1x7r, SpecPlus_000305, Spectrum2_000638, Spectrum3_000678, Spectrum4_001543

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

InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N

• Harringtonine

Synonyms: harringtonine, Harringtonin, ZJ-H, Alkaloid C from cephalotaxus, NSC124147, NCI60_000568, C10597, Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), Cephalotaxine, 4-methyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), [3(R)]-, Cephalotaxine, 4-methyl-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (ester), [3(R)]-, HT

Molecular Formula:	C₂₈H₃₇NO₉	Molecular Weight:	531.594680 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	10

InChIKey: HAVJATCHLFRDHY-KSZYUSJVSA-N

• Hecogenin

Synonyms: hecogenin, Hocogenin, Prestwick3_000730, BSPBio_000660, BPBio1_000726, CID91453, EINECS 207-392-4, NSC 115921, NCGC00179484-01, 3-beta-Hydroxy-5-alpha-spirostan-12-one, ST5309385, AB00513905, C08902, (22R,25R)-3beta-Hydroxy-5alpha-spirostan-12-one, 5alpha-Spirostan-12-one, 3beta-hydroxy-, (25R)- (8CI), Spirostan-12-one, 3-hydroxy-, (3beta,5alpha,25R)- (9CI)

Molecular Formula:	C₂₇H₄₂O₄	Molecular Weight:	430.619980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: QOLRLLFJMZLYQJ-LOBDNJQFSA-N

• Hecogenin,Acetate

Synonyms: Hecogenin acetate, HECOGENIN, ACETATE, Oprea1_705613, NSC15489, CID225767, Spirostan-12-one, 3-(acetyloxy)-, (3.beta.,5.alpha.,25R)-, 5.alpha.-Spirostan-12-one, 3.beta.-hydroxy-, acetate, (25R)-

Molecular Formula:	C₂₉H₄₄O₅	Molecular Weight:	472.656660 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: CVKZWRTYHCDWTE-UHFFFAOYSA-N

• Homoharringtonine (HHT)

Synonyms: homoharringtonine, Cephalotaxus alkaloid, Homoharringtonine (8CI), C29H39NO9, AIDS003025, NSC 141633, AIDS-003025, BRN 5687925, HSCI1_000363, NSC141633, LS-52751, Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), Cephalotaxine, 4-methyl-, 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester) (9CI), Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), (3(R))-, Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), (3(R))- (9CI)

Molecular Formula:	C₂₉H₃₉NO₉	Molecular Weight:	545.621260 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	10

InChIKey: HYFHYPWGAURHIV-ZEDNPHJLSA-N

• Idazoxan HCL

IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole hydrochloride | CAS Registry Number: 79944-56-2
Synonyms: IDAZOXAN, IDAZOXAN HYDROCHLORIDE, MLS000069708, MLS001148081, I6138_SIGMA, NCGC00094015-01, NCGC00094015-02, LS-78425, SMR000058458, RX 781094, RX-781094, EU-0100652, ()-2-[1,4-Benzodioxan-2-yl]-2-imidazoline hydrochloride, 1H-Imidazole, 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-, monohydrochloride, 1H-Imidazole, 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-,monohydrochloride, 90755-83-2

Molecular Formula:	C₁₁H₁₃ClN₂O₂	Molecular Weight:	240.686120 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: MYUBYOVCLMEAOH-UHFFFAOYSA-N

• Isoquinoline-5-Sulfonyl Chloride

IUPAC Name: isoquinoline-5-sulfonyl chloride | CAS Registry Number: 84468-15-5
Synonyms: Isoquinoline-5-sulfonyl Chloride, isoquinoline-5-sulfonylchloridehydrochloride, ISOQUINOLINE-5-SULFONYL CHLORIDE, HYDROCHLORIDE, AC1MOMW3, CTK3E7904, MolPort-001-794-719, ACT05690, ANW-52575, AKOS009386147, AC-12971, AK-79274, KB-77963, FT-0602446, FT-0656691, Y5567, A10142, S14-1996, I14-11897

Molecular Formula:	C₉H₆ClNO₂S	Molecular Weight:	227.667440 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: WHIDHHUCCTYJKA-UHFFFAOYSA-N

• Kaempferol

IUPAC Name: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 520-18-3
Synonyms: kaempferol, Kaempherol, Kempferol, Robigenin, Pelargidenolon, Rhamnolutein, Rhamnolutin, Populnetin, Trifolitin, Swartziol, Indigo Yellow, Nimbecetin, Campherol, Kaemferol, Kampferol, Kampherol, Pelargidenon, Kampcetin, 3,4',5,7-Tetrahydroxyflavone, Pelargidenolon 1497

Molecular Formula:	C₁₅H₁₀O₆	Molecular Weight:	286.236300 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N

• Luteolin

IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | CAS Registry Number: 491-70-3
Synonyms: luteolin, Luteoline, Luteolol, Digitoflavone, Flacitran, Yama kariyasu, Weld Lake, Cyanidenon 1470, Prestwick_122, 3',4',5,7-Tetrahydroxyflavone, C.I. Natural Yellow 2, Prestwick0_000870, Prestwick1_000870, Prestwick2_000870, Prestwick3_000870, 5,7,3',4'-Tetrahydroxyflavone, CCRIS 3790, Lopac0_000660, Oprea1_849964, BSPBio_000919

Molecular Formula:	C₁₅H₁₀O₆	Molecular Weight:	286.236300 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N

• Methyl 2-aminothiophene-3-carboxylate

IUPAC Name: methyl 2-aminothiophene-3-carboxylate | CAS Registry Number: 4651-81-4
Synonyms: Maybridge1_003714, Methyl 2-amino-3-thenoate, 563080_ALDRICH, methyl 2-aminothiophene-3-carboxylate, NSC523742, ALBB-002018, CID78381, EINECS 225-084-8, ZINC00115816, 4N-801, AI-942/25034264, SR-01000641729-1

Molecular Formula:	C₆H₇NO₂S	Molecular Weight:	157.190280 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: DGGJQLCAYQCPDD-UHFFFAOYSA-N

• Methylsuccinic acid

IUPAC Name: 2-methylbutanedioic acid | CAS Registry Number: 498-21-5
Synonyms: Pyrotartaric acid, 2-Methylsuccinic acid, Succinic acid, methyl-, Butanedioic acid, methyl-, Methyl succinic acid, METHYLSUCCINIC ACID, 1,2-Propanedicarboxylic acid, CCRIS 6068, M81209_ALDRICH, NSC 5276, Succinic acid, methyl- (8CI), 65910_FLUKA, EINECS 207-857-1, NSC5276, STK301547, LS-1301, InChI=1/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9, 636-60-2, MEZ

Molecular Formula:	C₅H₈O₄	Molecular Weight:	132.114620 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N

• N-(tert-Boc)ethylenediamine

IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate | CAS Registry Number: 57260-73-8
Synonyms: N-Boc-ethylenediamine, N-Boc-1,2-diaminoethane, 419923_ALDRICH, 15369_FLUKA, tert-Butyl N-(2-aminoethyl)carbamate, AW 00372, TL8003688, C-1112

Molecular Formula:	C₇H₁₆N₂O₂	Molecular Weight:	160.214140 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: AOCSUUGBCMTKJH-UHFFFAOYSA-N

• N-Acetyl Neuraminic Acid

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | CAS Registry Number: 131-48-6
Synonyms: Lactaminic acid, sialic acid, Aceneuramic acid, beta-Neu5Ac, Sialic acid analog, Neu5Ac, NANA, Ambap157, N-acetylneuraminic acid, BETA-SIALIC ACID, Neuraminic acid, N-acetyl-, N-acetyl-beta-neuraminic acid, A0812_SIGMA, A2388_SIGMA, A9646_SIGMA, 855650_ALDRICH, CHEBI:45744, AIDS012200, AIDS-012200, NSC111756

Molecular Formula:	C₁₁H₁₉NO₉	Molecular Weight:	309.269860 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	9

InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N

• N-Benzyl Maleimide

IUPAC Name: 1-(phenylmethyl)pyrrole-2,5-dione | CAS Registry Number: 1631-26-1
Synonyms: N-Benzylmaleimide, N-BENZYL MALEIMIDE, Maleimide-Related Compound 3, MLS001074872, 408018_ALDRICH, 1-Benzyl-1H-pyrrole-2,5-dione, CID74204, NSC12802, EINECS 216-631-1, SBB003693, ZINC00096688, 1H-Pyrrole-2,5-dione, 1-(phenylmethyl)-, SMR000568402

Molecular Formula:	C₁₁H₉NO₂	Molecular Weight:	187.194660 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: MKRBAPNEJMFMHU-UHFFFAOYSA-N

• N-Boc-1,3-diaminopropane

IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propylazanium | CAS Registry Number: 75178-96-0
Synonyms: ZINC02557991, CID7019266

Molecular Formula:	C₈H₁₉N₂O₂+	Molecular Weight:	175.248660 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: POHWAQLZBIMPRN-UHFFFAOYSA-O

• N-Tosyl-L-Alanine

IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid | CAS Registry Number: 21957-58-4
Synonyms: N-Tosyl-L-alanine, AC1LEKQ9, SureCN698908, CTK4E8044, MolPort-004-831-844, N-(Toluene-4-sulfonyl)-L-alanine, AKOS010366093, N-[(4-Methylphenyl)sulfonyl]-L-alanine, AK119825, KB-58903, L-Alanine,N-[(4-methylphenyl)sulfonyl]-, FT-0675305, T-3980, (S)-2-(4-Methylphenylsulfonamido)propanoic acid, (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid, (2S)-2-[[(4-Methylphenyl)sulfonyl]amino]propanoic Acid

Molecular Formula:	C₁₀H₁₃NO₄S	Molecular Weight:	243.279520 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: LQXKHFZRJYXXFA-QMMMGPOBSA-N

• Nalmefene HCL

Synonyms: Revex, Nalmefene hydrochloride, Revex (TN), LS-183737, D02104, 17-(Cyclopropylmethyl)-4,5alpha-epoxy-6-methylenemorphinan-3,14-diol, , hydrochloride, Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, hydrochloride, (5alpha)-, 55096-26-9

Molecular Formula:	C₂₁H₂₆ClNO₃	Molecular Weight:	375.889040 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: GYWMRGWFQPSQLK-OPHZJPRHSA-N

• Nandrolone (19-Nortestosterone)

IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one | CAS Registry Number: 434-22-0
Synonyms: nandrolone, 19-Nortestosterone, Nortestosterone, Nortestonate, Menidrabol, Oestrenolon, Nandrolon, Norandrostenolon, Nortestosteronum, Norandrostenolone, Estrenolone, Nadrolone, 19-Norandrostenolone, 4-Estren-17beta-ol-3-one, Nandrolonum [INN-Latin], Nandrolona [INN-Spanish], 17beta-Hydroxy-4-estren-3-one, DEA No. 4000, HSDB 3368, 17-beta-Hydroestr-4-en-3-one

Molecular Formula:	C₁₈H₂₆O₂	Molecular Weight:	274.397840 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: NPAGDVCDWIYMMC-IZPLOLCNSA-N

• o-Aminoacetophenone

IUPAC Name: 1-(2-aminophenyl)ethanone | CAS Registry Number: 551-93-9
Synonyms: 2-Acetylaniline, o-Acetylaniline, 2'-Aminoacetophenone, o-Aminoacetylbenzene, Acetophenone, 2'-amino-, 2-Aminoacetophenone, O-AMINOACETOPHENONE, 2'-Amonioacetophenone, 1-Acetyl-2-aminobenzene, Ethanone, 1-(2-aminophenyl)-, 1-(2-Aminophenyl)ethanone, A37804_ALDRICH, Ethanone, 1-(aminophenyl)-, W390607_ALDRICH, HSDB 5494, NSC8820, Acetophenone, 2'-amino- (8CI), NSC 8820, EINECS 209-002-8, ZINC00164490

Molecular Formula:	C₈H₉NO	Molecular Weight:	135.163160 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: GTDQGKWDWVUKTI-UHFFFAOYSA-N

• O-Methylhydroxylamine Hydrochloride

IUPAC Name: O-methylhydroxylamine hydrochloride | CAS Registry Number: 593-56-6
Synonyms: O-Methoxyamine HCl, Methoxyamine hydrochloride, Methoxyammonium chloride, Methoxylamine hydrochloride, 33045U_SUPELCO, SPECTRUM1503970, (aminooxy)methane hydrochloride, 225517_ALDRICH, 226904_ALDRICH, METHOXAMINE HYDROCHLORIDE, O-METHYLHYDROXYLAMINE HCl, hydroxymethyltransferase inhibitor, NSC3801, Methoxylamine hydrochloride solution, O-METHYLHYDROXYLAMINE HYDROCHLORIDE, Hydroxylamine, O-methyl-, hydrochloride, NCGC00095839-01, SL-00501

Molecular Formula:	CH₆ClNO	Molecular Weight:	83.517440 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: XNXVOSBNFZWHBV-UHFFFAOYSA-N

• Oxytocin

IUPAC Name: (2S)-1-[(1R,4S,7S,10S,13S,16R)-16-amino-4-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide | CAS Registry Number: 50-56-6
Synonyms: Syntocinon, Pitocin, OXYTOCIN, Ocytocin, Endopituitrina, Oxytocic hormone, alpha-Hypophamine, Syntocinon (TN), Oxytocin (TN), Pitocin (TN), (1-Hemicystine)oxytocin, O3251_SIGMA, O4375_SIGMA, Oxytocin (JP15/USP/INN), CHEBI:7872, BCBcMAP01_000094, 3-Isoleucine-8-leucine vasopressin, DB00107, NCGC00167132-01, C00746

Molecular Formula:	C₄₃H₆₆N₁₂O₁₂S₂	Molecular Weight:	1007.187340 [g/mol]
H-Bond Donor:	12	H-Bond Acceptor:	13

InChIKey: XNOPRXBHLZRZKH-DSZYJQQASA-N

• Paclitaxel

Synonyms: paclitaxel, Yewtaxan, TAXOL, Plaxicel, Paxceed, Taxol A, Abraxane, Ebetaxel, Capxol, Paxene, Onxol, TaxAlbin, LipoPac, Genetaxyl, Nanotaxel, Paclical, Pacligel, Anzatax, Genaxol, Genexol

Molecular Formula:	C₄₇H₅₁NO₁₄	Molecular Weight:	853.906140 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	14

InChIKey: RCINICONZNJXQF-MZXODVADSA-N

• Phenylsuccinic Acid

IUPAC Name: 2-phenylbutanedioic acid | CAS Registry Number: 635-51-8
Synonyms: Phenylsuccinic acid, Phenylsuccinate, 2-Phenylsuccinate, 2-Phenylsuccinic acid, Succinic acid, phenyl-, Butanedioic acid, phenyl-, Phenyl-succinic acid, dl-Phenylsuccinic acid, ()-Phenylsuccinic acid, (S)-Phenylsuccinic acid, alpha-Phenylsuccinic acid, .alpha.-Phenylsuccinic acid, P35200_ALDRICH, Succinic acid, phenyl- (8CI), 78170_FLUKA, AIDS017701, AIDS-017701, NSC11342, NSC16635, EINECS 211-238-1

Molecular Formula:	C₁₀H₁₀O₄	Molecular Weight:	194.184000 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: LVFFZQQWIZURIO-UHFFFAOYSA-N

• Pinacol

IUPAC Name: 2,3-dimethylbutane-2,3-diol | CAS Registry Number: 76-09-5
Synonyms: PINACOL, Pinacone, Tetramethylethylene glycol, 2,3-Dimethyl-2,3-butanediol, 2,3-Butanediol, 2,3-dimethyl-, 2,3-Dimethylbutane-2,3-diol, 221171_ALDRICH, 80580_FLUKA, EINECS 200-933-5, 1,1,2,2-Tetramethylethylene glycol, NSC 25943, WLN: QX1&1&XQ1&1, AIDS017553, BM567, AIDS-017553, NSC25943, BRN 1340501, meso-2,3-Dimethyl-2,3-butanediol, ZINC00391890, AI3-02251

Molecular Formula:	C₆H₁₄O₂	Molecular Weight:	118.174160 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: IVDFJHOHABJVEH-UHFFFAOYSA-N

• Podophyllotoxin

IUPAC Name: (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one | CAS Registry Number: 518-28-5
Synonyms: podophyllotoxin, Podofilox, Condylox, Condyline, Wartec, Warticon, Podophyllotoxin 7, Mayapple isolate, Epipodophyllotoxin, Podofilox [USAN], Podophyllinic acid lactone, Condylox (TN), Podofilox (USAN), Prestwick_1018, (-)-Podophyllotoxin, Podophyllotoxin (BAN), Spectrum_000199, Podophyllotoxin (8CI), Prestwick0_000782, Prestwick1_000782

Molecular Formula:	C₂₂H₂₂O₈	Molecular Weight:	414.405280 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N

• Precipitated Silica

IUPAC Name: dioxosilane | CAS Registry Number: 112926-00-8
Synonyms: Silica, Dioxosilane, Quartz, SILICON DIOXIDE, Silicic anhydride, Diatomaceous earth, Cristobalite, Sand, Infusorial earth, Diatomaceous silica, Silicon(IV) oxide, Aerosil, Diatomite, Tridymite, Glass, Silica gel, Aerosil 380, KIESELGUHR, Chalcedony, Christensenite

Molecular Formula:	O₂Si	Molecular Weight:	60.084300 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: VYPSYNLAJGMNEJ-UHFFFAOYSA-N

• Propiolic acid methyl ester

IUPAC Name: methyl prop-2-ynoate | CAS Registry Number: 922-67-8
Synonyms: Methyl propynoate, METHYL PROPIOLATE, Methyl ethynecarboxylate, Methyl acetylenecarboxylate, Propiolic acid, methyl ester, 2-Propynoic acid, methyl ester, Propynoic acid, methyl ester, 171859_ALDRICH, 81863_FLUKA, EINECS 213-083-5, Acetylenecarboxylic acid methyl ester, NSC 154164, ALBB-008926, BRN 0605462, NSC154164, ZINC01564788, AI3-37828, 2-Propynoic acid, methyl ester (9CI), SB 01817, LS-123962

Molecular Formula:	C₄H₄O₂	Molecular Weight:	84.073360 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: IMAKHNTVDGLIRY-UHFFFAOYSA-N

• Quinoline

IUPAC Name: quinoline | CAS Registry Number: 91-22-5
Synonyms: QUINOLINE, Chinoline, Leucol, Benzopyridine, Chinoleine, Quinolin, Leukol, 1-Benzazine, 1-Azanaphthalene, Chinolin, Leucoline, Benzo[b]pyridine, 2,3-Benzopyridine, Benzo(b)pyridine, Chinolin [Czech], 1-Benzine, Benzopyridine (VAN), USAF EK-218, CCRIS 547, FEMA No. 3470

Molecular Formula:	C₉H₇N	Molecular Weight:	129.158580 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N