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• Adefovir dipivoxil

IUPAC Name: [2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate | CAS Registry Number: 142340-99-6
Synonyms: Hepsera, Preveon, Adefovir pivoxil, ADEFOVIR DIPIVOXIL, Adefovirdipivoxl, YouHeDing, adefovir depivoxil, Bis(pom)PMEA, Hepsera (TN), Piv2PMEA, ADEFOVIR, bis-POM PMEA, PMEA, Bis(POM)-PMEA, Ambap2538, Adefovir pivoxil (JAN), Adefovir dipivoxil (USAN), C20H32N5O8P, GS 840, GS-840

Molecular Formula:	C₂₀H₃₂N₅O₈P	Molecular Weight:	501.470541 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	13

InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N

• Amisulpride

IUPAC Name: 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide | CAS Registry Number: 71675-85-9
Synonyms: amisulpride, Solian, Deniban, Aminosultopride, Amisulpiride, Socian, Amisulpride [INN], Deniban (TN), Amisulpride (INN), Solian (TN), Amisulpridum [INN-Latin], Amisulprida [INN-Spanish], MLS000758258, MLS000759450, MLS001424039, A2729_SIGMA, DAN 2163, C17H27N3O4S, EINECS 275-831-7, CID2159

Molecular Formula:	C₁₇H₂₇N₃O₄S	Molecular Weight:	369.478980 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N

• Apronal

IUPAC Name: N-carbamoyl-2-propan-2-ylpent-4-enamide | CAS Registry Number: 528-92-7
Synonyms: Sedormid, Isodormid, APRONALIDE, Allylisopropylacetylurea, Allylisopropylacetylcarbamide, Isopropylallylazetylkarbamid, Urea, (2-isopropyl-4-pentenoyl)-, (2-Isopropyl-4-pentenoyl)urea, (2-Isopropylpent-4-enoyl)urea, (2-isopropyl- 4-pentenoyl)urea, C9H16N2O2, EINECS 208-443-3, Isopropylallylazetylkarbamid [German], CHEBI:554376, CID10715, BRN 1775529, LS-160389, D03975, N-(Aminocarbonyl)-2-(1-methylethyl)-4-pentenamide, 4-Pentenamide, N-(aminocarbonyl)-2-(1-methylethyl)-

Molecular Formula:	C₉H₁₆N₂O₂	Molecular Weight:	184.235540 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: KSUUMAWCGDNLFK-UHFFFAOYSA-N

• Balsalazide

IUPAC Name: (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid | CAS Registry Number: 80573-04-2
Synonyms: BALSALAZIDE, Balsalazidum [Latin], Balsalazida [Spanish], Balsalazido [Spanish], Balsalazide Disodium, Balsalazide (INN), Balsalazide [INN:BAN], MLS001424257, C17H15N3O6, CID6335412, DB01014, CPD000469221, LS-36369, SAM001246804, SMR000469221, D07488, (E)-5-((4-(((2-Carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid, Benzoic acid, 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)-, 5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid, (3Z)-3-[[4-(2-carboxyethylcarbamoyl)phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

Molecular Formula:	C₁₇H₁₅N₃O₆	Molecular Weight:	357.317500 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	8

InChIKey: KONZVQJABTUMFX-NDENLUEZSA-N

• Balsalazide Disodium

IUPAC Name: disodium (3Z)-3-[[4-[(3-oxido-3-oxopropyl)carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate | CAS Registry Number: 82101-18-6
Synonyms: Colazal, Balsalazide sodium, BALSALAZIDE, BX 661A, CID6504526, Benzoic acid, 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, disodium salt, Disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate, 213594-60-6, Benzoic acid, 5-((1E)-(4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, disodium salt

Molecular Formula:	C₁₇H₁₃N₃Na₂O₆	Molecular Weight:	401.281160 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: GNDOBTSWAIDUCE-OVVGNOJWSA-L

• Balsalazide disodium dihydrate

IUPAC Name: disodium (3Z)-3-[[4-[(3-oxido-3-oxopropyl)carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate dihydrate | CAS Registry Number: 150399-21-6
Synonyms: Colazide, Balsalazide Disodium, Colazide (TN), Balsalazide disodium hydrate, Balsalazide disodium (USAN), Balsalazide disodium [USAN], D02715, Benzoic acid, 5-((1E)-(4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, disodium salt, dihydrate

Molecular Formula:	C₁₇H₁₇N₃Na₂O₈	Molecular Weight:	437.311720 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	10

InChIKey: HYSVUPBQPCRAJM-PIFVRXTCSA-L

• Biapenem

IUPAC Name: (4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | CAS Registry Number: 120410-24-4
Synonyms: Omegacin, Omegacin (TN), Biapenem [USAN:INN], Biapenem (JAN/USAN/INN), CHEBI:3089, C15H18N4O4S, LJC-10627, LJ C10,627, CID71339, CLI 86815, CLI-86815, LJC 10627, LJC10,627, CLI 86,815, CL 186,815, L 627, L-627, CL-186815, LS-172449, TL8000539

Molecular Formula:	C₁₅H₁₈N₄O₄S	Molecular Weight:	350.392820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N

• Chloromethyl chloroformate

IUPAC Name: chloromethyl carbonochloridate | CAS Registry Number: 22128-62-7
Synonyms: chloromethyl chloridocarbonate, 23181_FLUKA, EINECS 244-793-3, UN2745, ZINC04521315, Carbonochloridic acid, chloromethyl ester, Chloromethyl chloroformate [UN2745] [Poison]

Molecular Formula:	C₂H₂Cl₂O₂	Molecular Weight:	128.942080 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: JYWJULGYGOLCGW-UHFFFAOYSA-N

• Chloromethylisopropylcarbonate

IUPAC Name: chloromethyl propan-2-yl carbonate | CAS Registry Number: 35180-01-9
Synonyms: Chloromethyl isopropyl carbonate, AG-F-21209, Carbonic Acid Chloromethyl Isopropyl Ester, Carbonic acid, chloromethyl 1-methylethyl ester, ACMC-1CSQV, AGN-PC-002JUE, KSC222G6P, Chloromethyl-2-propyl Carbonate, Jsp006342, CTK1C2367, MolPort-003-986-774, chloromethyl propan-2-yl carbonate, ACT03378, ANW-28096, ZINC21299034, AKOS006287743, Chloromethyl (1-methylethyl) carbonate, RP17367, AK112374, KB-251173

Molecular Formula:	C₅H₉ClO₃	Molecular Weight:	152.576160 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: JHYNXXBAHWPABC-UHFFFAOYSA-N

• Clomipramine hydrochloride

IUPAC Name: 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine hydrochloride | CAS Registry Number: 17321-77-6
Synonyms: Anafranil, Anaphranil, Clomipramine HCL, Prestwick_72, Anafranil (TN), Anafranil hydrochloride, Chlorimipramine hydrochloride, Clomipramine Hydochloride, C19H23ClN2.HCl, 3-Chloroimipramine hydrochloride, Clomipramine Monohydrochloride, Chloroimipramine monohydrochloride, MLS000028511, MLS001074205, C7291_SIGMA, SPECTRUM2300061, EINECS 241-344-3, Clomipramine hydrochloride [USAN:JAN], RJC 01223, VR-776

Molecular Formula:	C₁₉H₂₄Cl₂N₂	Molecular Weight:	351.313260 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: WIMWMKZEIBHDTH-UHFFFAOYSA-N

• Diphenylmethylene Glycine Ethyl Ester

IUPAC Name: ethyl 2-[di(phenyl)methylideneamino]acetate | CAS Registry Number: 69555-14-2
Synonyms: TimTec1_000215, Oprea1_254719, 43121_FLUKA, 222542_SIAL, Ethyl (diphenylmethylenamino)acetate, Ethyl [(diphenylmethylene)amino]acetate, CID319508, N-(Diphenylmethylene)glycine ethyl ester, NSC263808, ZINC00055052, NCGC00175354-01, ST002543

Molecular Formula:	C₁₇H₁₇NO₂	Molecular Weight:	267.322380 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: QUGJYNGNUBHTNS-UHFFFAOYSA-N

• Estramustine

IUPAC Name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate | CAS Registry Number: 2998-57-4
Synonyms: estramustine, Estramustine (USAN/INN), CHEBI:4868, LEO 275, NSC89201, CID259331, LMST02010038, Estradiol 3-[bis(2-chloroethyl)carbamate], NCGC00164581-01, NCI60_041982, Estradiol, 3-[bis(2-chloroethyl)carbamate], RO 21-8837, C11228, D04066, Estradiol 3-(N,N-bis(2-chloroethyl)carbamate), 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate), 17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate], (17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate], Estra-1,3,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)-

Molecular Formula:	C₂₃H₃₁Cl₂NO₃	Molecular Weight:	440.403140 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: FRPJXPJMRWBBIH-RBRWEJTLSA-N

• Estramustine phosphate

IUPAC Name: [(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate | CAS Registry Number: 4891-15-0
Synonyms: estramustine, Estracyt, Emcyt (free acid), Leo 299, ESTRAMUSTINE PHOSPHATE, NSC89199, CID259329, Estradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)

Molecular Formula:	C₂₃H₃₂Cl₂NO₆P	Molecular Weight:	520.383041 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: ADFOJJHRTBFFOF-RBRWEJTLSA-N

• Estramustine phosphate sodium

IUPAC Name: disodium [(8R,9S,13S,14S,17S)-3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate | CAS Registry Number: 52205-73-9
Synonyms: Emcyt, Emcyt (TN), Ambap4001, Estramustine sodium phosphate, Estramustine phosphate disodium, CHEBI:31562, Estramustine phosphate sodium (USAN), C13031, D02398, Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt, disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate

Molecular Formula:	C₂₃H₃₀Cl₂NNa₂O₆P	Molecular Weight:	564.346701 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: IIUMCNJTGSMNRO-VVSKJQCTSA-L

• Farnesyl acetate

IUPAC Name: 3,7,11-trimethyldodeca-2,6,10-trienyl acetate | CAS Registry Number: 29548-30-9
Synonyms: Farnesol acetate, CID94403, EINECS 249-689-1, NSC132958, NSC 132958, AI3-33837, 3,7,11-Trimethyl-2,6,10-dodecatrienyl acetate, F0347, 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol acetate, 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, acetate, 3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl acetate, 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-acetate

Molecular Formula:	C₁₇H₂₈O₂	Molecular Weight:	264.403020 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: ZGIGZINMAOQWLX-UHFFFAOYSA-N

• Flucloxacillin

IUPAC Name: (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | CAS Registry Number: 5250-39-5
Synonyms: Floxapen, FLOXACILLIN, flucloxacilina, Floxacillin [USAN], Fluorochloroxacillin, Floxapen (TN), flucloxacillin sodium, Flucloxacillin-Sodium, Floxacillin (USAN), Flucloxacillin (INN), Flucloxacilina [INN-Spanish], Flucloxacilline [INN-French], Flucloxacillinum [INN-Latin], C19H17ClFN3O5S, CHEBI:5098, BRL 2039, EINECS 226-051-0, DB00301, NCI60_002254, LS-175377

Molecular Formula:	C₁₉H₁₇ClFN₃O₅S	Molecular Weight:	453.871783 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: UIOFUWFRIANQPC-JKIFEVAISA-N

• Magnesium

IUPAC Name: magnesium | CAS Registry Number: 7439-95-4
Synonyms: MAGNESIUM, Magnesium sheet, magnesio, Magnesium hydride, Magnesium powdered, Magnesio [Italian], Magnesium modifier, Magnesium preparation, Rieke's active magnesium, Magnesium Matrix Modifier, 12Mg, HSDB 654, 13103_RIEDEL, 13112_RIEDEL, 254118_ALDRICH, 299405_ALDRICH, 37426_RIEDEL, 37466_RIEDEL, 37506_RIEDEL, 403148_ALDRICH

Molecular Formula:	Mg	Molecular Weight:	24.305000 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: FYYHWMGAXLPEAU-UHFFFAOYSA-N

• Methyl-4-Chloro-3-Methoxy-2-Butenoate

IUPAC Name: methyl (E)-4-chloro-3-methoxybut-2-enoate | CAS Registry Number: 85153-60-2
Synonyms: HedL`LxPbDee{jZZAFH, EINECS 285-842-9, ZINC02545267, Methyl 4-chloro-3-methoxy-2-butenoate, 110104-60-4

Molecular Formula:	C₆H₉ClO₃	Molecular Weight:	164.586860 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: JNYMRXDQVPIONI-HWKANZROSA-N

• Methylmalonic acid

IUPAC Name: 2-methylpropanedioic acid | CAS Registry Number: 516-05-2
Synonyms: Isosuccinic acid, methylmalonate, 2-Methylmalonic acid, Malonic acid, methyl-, Propanedioic acid, methyl-, methylpropanedioic acid, 2-Methylpropanedioic acid, 1,1-Ethanedicarboxylic acid, aryl(methyl)malonic acids, 2-Aryl-2-methylmalonate, METHYL MALONIC ACID, WLN: QV1VO1, 2-aryl-2-methylmalonic acid, M54058_ALDRICH, MLS001335865, MLS001335866, CHEBI:15849, CHEBI:30860, EINECS 208-219-5, NSC 25201

Molecular Formula:	C₄H₆O₄	Molecular Weight:	118.088040 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N

• N,N'-Dimethyl-1,6-Hexanediamine

IUPAC Name: N,N'-dimethylhexane-1,6-diamine | CAS Registry Number: 13093-04-4
Synonyms: N,N'-Dimethyl-1,6-hexanediamine, 1,6-Bis(methylamino)hexane, D161101_ALDRICH, 1,6-Hexanediamine, N,N'-dimethyl-, EINECS 236-005-1, N,N'-Dimethylhexamethylenediamine, N,N'-Dimethyl-1,6-diaminohexane, N,N'-Dimethylhexane-1,6-diamine, CID83131, 1,6-Hexanediamine, N1,N6-dimethyl-, LT03333435

Molecular Formula:	C₈H₂₀N₂	Molecular Weight:	144.257800 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: MDKQJOKKKZNQDG-UHFFFAOYSA-N

• N,N-Bis(2-Chloroethyl)carbamoyl Chloride

IUPAC Name: N,N-bis(2-chloroethyl)carbamoyl chloride | CAS Registry Number: 2998-56-3
Synonyms: Bis(2-chloroethyl)carbamoyl chloride, EINECS 221-075-8, TL 460, CID76346, NSC73023, BRN 1765484, Carbamic chloride, bis(2-chloroethyl)-, Carbamoyl chloride, bis(2-chloroethyl)-, LS-50718, 3-04-00-00245 (Beilstein Handbook Reference)

Molecular Formula:	C₅H₈Cl₃NO	Molecular Weight:	204.482120 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: JAHXVUPWHXMPLG-UHFFFAOYSA-N

• N-(4-Aminobenzoyl)-beta-alanine

IUPAC Name: 3-[(4-aminobenzoyl)amino]propanoate | CAS Registry Number: 7377-08-4
Synonyms: ZINC00120074, CID6927053

Molecular Formula:	C₁₀H₁₁N₂O₃-	Molecular Weight:	207.205940 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: VHAXWROFYVPXMZ-UHFFFAOYSA-M

• N-(4-Nitrobenzoyl)-beta-alanine

IUPAC Name: 3-[(4-nitrobenzoyl)amino]propanoate | CAS Registry Number: 59642-21-6
Synonyms: ZINC00120070, CID4740325

Molecular Formula:	C₁₀H₉N₂O₅-	Molecular Weight:	237.188860 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: PDTLZWITKYGYDN-UHFFFAOYSA-M

• N-[4-Bromo-2-(2-chlorobenzoyl)phenyl]-2-chloroacetamide

IUPAC Name: N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-chloroacetamide | CAS Registry Number: 285158-15-8
Synonyms: N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-chloroacetamide, ZINC01470852, AC1LBQDK, STOCK3S-00886, CTK4G1629, MolPort-000-289-769, STK545558, AKOS002789183, AG-E-91674, MCULE-2489817040, Acetamide,N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-2-chloro-, N-{4-bromo-2-[(2-chlorophenyl)carbonyl]phenyl}-2-chloroacetamide

Molecular Formula:	C₁₅H₁₀BrCl₂NO₂	Molecular Weight:	387.055400 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: BXAWZJZMYSSHAK-UHFFFAOYSA-N

• Pharmaceutic Intermediates

• Pilsicainide HCl

IUPAC Name: N-(2,6-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetamide hydrochloride | CAS Registry Number: 88069-49-2
Synonyms: Pilsicainide, Sunrythm, pilsicainide hydrochloride, C17H24N2O.HCl.H2O, SUN 1165, SUN-1165, DU-6552, LS-139080, N-(2,6-Dimethylphenyl)-1H-pyrrolizine-8-acetamide hydrochloride, N-(2,6-Dimethylphenyl)-8-pyrrolizidineacetamide monohydrochloride, 1H-Pyrrolizine-8-acetamide, hexahydro-N-(2,6-dimethylphenyl)-, hydrochloride, N-(2,6-dimethylphenyl)-8-pyrrolizidineacetamide hydrochloride, 1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro-, monohydrochloride, 1H-Pyrrolizine-7a(5H)-acetamide, tetrahydro-N-(2,6-dimethylphenyl)-, hydrochloride,hydrate (2:2:1)

Molecular Formula:	C₁₇H₂₅ClN₂O	Molecular Weight:	308.846200 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: NZOSVDHCTCLGEB-UHFFFAOYSA-N

• Pioglitazone

IUPAC Name: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione | CAS Registry Number: 111025-46-8
Synonyms: Actos, Zactos, Pioglitazonum [INN-Latin], nchembio790-comp10, Pioglitazona [INN-Spanish], Pioglitazone [BAN:INN], Spectrum_001623, pioglitazone hydrochloride, Spectrum2_001679, Spectrum3_001002, Spectrum4_001130, Spectrum5_001480, Spectrum5_002067, Pioglitazone [INN:BAN], BSPBio_002723, KBioGR_001619, KBioSS_002103, HSDB 7322, SPBio_001897, CHEBI:8228

Molecular Formula:	C₁₉H₂₀N₂O₃S	Molecular Weight:	356.438700 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N

• Pioglitazone hydrochloride

IUPAC Name: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione hydrochloride | CAS Registry Number: 112529-15-4
Synonyms: Actos, Pioglitazone HCl, Duetact, Glustin, Zactos, Mixture Name, pioglitazone hydrochloride, Actos (TN), C19H20N2O3S.HCl, MLS001306462, MLS001401386, SPECTRUM1504401, Pioglitazone hydrochloride [USAN], U-72107A, CID60560, Pioglitazone hydrochloride (JAN/USP), U-72107E, AD-4833, NCGC00095131-01, NCGC00095131-02

Molecular Formula:	C₁₉H₂₁ClN₂O₃S	Molecular Weight:	392.899640 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: GHUUBYQTCDQWRA-UHFFFAOYSA-N

• Temozolomide

IUPAC Name: 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide | CAS Registry Number: 85622-93-1
Synonyms: temozolomide, Methazolastone, Temodal, Temodar, Temozolamide, Temozolomidum [Latin], Temozolodida [Spanish], Temodal (TN), Temozolomide [BAN:INN], Temozolomide [INN:BAN], Essex brand of temozolomide, CCRG 81045, CCRG-81045, Sch 52365, MLS000759447, MLS001424028, Schering brand of temozolomide, C6H6N6O2, CCRIS 8996, Temozolomide (JAN/USAN/INN)

Molecular Formula:	C₆H₆N₆O₂	Molecular Weight:	194.150840 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N

• Tenofovir

IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid | CAS Registry Number: 147127-20-6
Synonyms: Apropovir, D,L-Tenofovir, PMPA, GNA & Tenofovir, HHA & Tenofovir, Tenofovir disoproxil, (R)-PMPA, 9-PMPA, PMPA-(R), Tenofovir Disoproxil Fumarate, AIDS021800, AIDS224015, AIDS224022, AIDS-021800, AIDS-224015, AIDS-224022, CID464205, GS1278, DB00300, GS-1278

Molecular Formula:	C₉H₁₄N₅O₄P	Molecular Weight:	287.212321 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	8

InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N

• Tenofovir

IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid | CAS Registry Number: 107021-12-5
Synonyms: Apropovir, 9-PMPA, C9H14N5O4P, 9-(2-Phosphonomethoxypropyl)adenine, 9-(2-Phosphonylmethoxypropyl)adenine, CID64987, LS-172029, ((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid, Phosphonic acid, ((2-(6-amino-9H-purin-9-yl)-1-methylethoxy)methyl)-, 121149-89-1

Molecular Formula:	C₉H₁₄N₅O₄P	Molecular Weight:	287.212321 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	9

InChIKey: SGOIRFVFHAKUTI-UHFFFAOYSA-N

• Tetrahydro-1H-pyrrolizine-7a(5H)-ethanamine dihydrochloride

IUPAC Name: 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethanamine;dihydrochloride | CAS Registry Number: 78449-85-1
Synonyms: 2-(Hexahydro-1H-pyrrolizin-7a-yl)ethanamine dihydrochloride, 2-Tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-ylethylamine dihydrochloride, CTK2H6950, ANW-67323, AKOS016006460, AG-H-14793, AK-89110, KB-204739, 1H-Pyrrolizine-7a(5H)-ethanamine,tetrahydro-, dihydrochloride (9CI);

Molecular Formula:	C₉H₂₀Cl₂N₂	Molecular Weight:	227.174500 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	2

InChIKey: IBMNUZMAENOCHR-UHFFFAOYSA-N

• Thyminose

IUPAC Name: (2S,4S,5R)-oxane-2,4,5-triol | CAS Registry Number: 533-67-5
Synonyms: D-2-Deoxyribose, D-2-Desoxyribose, 2-Deoxy-alpha-D-ribopyranose, CHEBI:27806, ZINC00164946, 2-deoxy-alpha-D-erythro-pentopyranose, C08347

Molecular Formula:	C₅H₁₀O₄	Molecular Weight:	134.130500 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: ZVQAVWAHRUNNPG-LMVFSUKVSA-N

• Triflusal

IUPAC Name: 2-acetyloxy-4-(trifluoromethyl)benzoic acid | CAS Registry Number: 322-79-2
Synonyms: Tecnosal, Disgren, Triflux, Triflusal [INN], Triflusal (INN), Prestwick_851, Triflusalum [INN-Latin], Prestwick0_000528, Prestwick1_000528, Prestwick2_000528, Prestwick3_000528, BSPBio_000515, SPBio_002436, BPBio1_000567, C10H7F3O4, EINECS 206-297-5, 4-Trifluoromethylsalicylic acid acetate, UR 1501, 2-Acetoxy-4-trifluoromethylbenzoic acid, BRN 2945374

Molecular Formula:	C₁₀H₇F₃O₄	Molecular Weight:	248.155390 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: RMWVZGDJPAKBDE-UHFFFAOYSA-N

• Zidovudine

IUPAC Name: 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione | CAS Registry Number: 30516-87-1
Synonyms: zidovudine, Azidothymidine, Retrovir, Combivir, Trizivir, antiviral, Compound S, Aztec, Mixture Name, 3'-Azido-3'-deoxythymidine, AZT Antiviral, Propolis+AZT, azidodeoxythymidine, AZT, Antiviral, Zidovudinum [Latin], 3'-Azidothymidine, AZT (Antiviral), Zidovudina [Spanish], Retrovir (TN), Cpd S

Molecular Formula:	C₁₀H₁₃N₅O₄	Molecular Weight:	267.241320 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: HBOMLICNUCNMMY-XLPZGREQSA-N

• 9-[2-(Diethylphosphonomethoxy)ethyl]adenine

IUPAC Name: 9-[2-(diethoxyphosphorylmethoxy)ethyl]purin-6-amine | CAS Registry Number: 116384-53-3
Synonyms: [[2-(6-Amino-9H-purin-9-yl)ethoxy]methyl]phosphonic acid diethyl ester, 9-[2-(diethoxyphosphorylmethoxy)ethyl]purin-6-amine, diethyl{[2-(6-amino-9h-purin-9-yl)ethoxy]methyl}phosphonate, Phosphonic acid,P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]-, diethyl ester, PMEA diethyl ester, AC1LAOOI, ACMC-20b0o6, AC1Q38AV, CHEMBL55800, Jsp001167, CTK4A9768, MolPort-005-935-206, AR-1I5125, ZINC05844966, AKOS015895099, AC-3498, AG-J-31239, LS41211, RL00628, AK110750

Molecular Formula:	C₁₂H₂₀N₅O₄P	Molecular Weight:	329.292062 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: SACBMARVYGBCAK-UHFFFAOYSA-N

• 4-Bromo-1,2-Pyrazolidinedicarboxaldehyde

IUPAC Name: 4-bromopyrazolidine-1,2-dicarbaldehyde | CAS Registry Number: 162887-23-2
Synonyms: 4-bromopyrazolidine-1,2-dicarbaldehyde, 4-Bromo-1,2-pyrazolidinedicarboxaldehyde, ZINC01394430, AC1LS2IN, CTK0H4424, MolPort-002-875-402, ANW-58793, AKOS015897054, AG-C-31319, QC-8152, RP26285, 4-bromo-1,2-pyrazolidine dicarbaldehyde, 4-bromopyrazolidine-1,2-dicarboxaldehyde, 4-bromanylpyrazolidine-1,2-dicarbaldehyde, AK-63274, KB-189597, 6P-718, A819502, 4-bromodihydro-1H-pyrazole-1,2(3H)-dicarbaldehyde, I08-0388

Molecular Formula:	C₅H₇BrN₂O₂	Molecular Weight:	207.025280 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: UIIXOFPRKPPCBR-UHFFFAOYSA-N

• 1,3,2-Dioxaborolane, 2-(1-cyclopenten-1-yl)-4,4,5,5-tetramethyl-

IUPAC Name: 2-(cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Registry Number: 287944-10-9
Synonyms: 1-Cyclopentenylboronic acid pinacol ester, 2-CYCLOPENTENYL-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE, Cyclopentene-1-boronic acid pinacol ester, 2-(1-Cyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, 2-(cyclopent-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, 1,3,2-DIOXABOROLANE, 2-(1-CYCLOPENTEN-1-YL)-4,4,5,5-TETRAMETHYL-, SureCN169762, AGN-PC-00PF5H, KSC913A7D, CTK8B3071, ANW-41735, AKOS006290766, C2735G1, MB06422, RP03944, AK-38116, KB-10191, KB-49300, FT-0690026, A21672

Molecular Formula:	C₁₁H₁₉BO₂	Molecular Weight:	194.078360 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: JFTZVYKESKQING-UHFFFAOYSA-N

• 5-Aminoimidazole-4-Carboxamide HCL

IUPAC Name: 4-amino-1H-imidazole-5-carboxamide hydrochloride | CAS Registry Number: 72-40-2
Synonyms: AIC .cntdot. HCl, AICA, MLS000881124, 164968_ALDRICH, A8004_SIAL, 08220_FLUKA, EINECS 200-778-3, Aminoimidazolecarboxamide hydrochloride, NSC 113496, 4-Aminoimidazole-5-carboxamide hydrochoride, 4-Amino-5-imidazolecarboxamide hydrochloride, 5-Aminoimidazole-4-carboxamide hydrochloride, NSC113496, SBB003938, 5-Aminoimidazol-4-carboxamide, hydrochloride, AI3-26819, 5-Amino-4-imidazole carboxamide hydrochloride, LS-78158, SMR000685800, 4-AMINO-5-IMIDAZOLE CARBOXAMIDE HCL

Molecular Formula:	C₄H₇ClN₄O	Molecular Weight:	162.577580 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	4

InChIKey: MXCUYSMIELHIQL-UHFFFAOYSA-N

• 5-Acetyl-3-chloro-10,11-dihydro-5H-dibenz[b,f]azepine

IUPAC Name: 1-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone | CAS Registry Number: 25961-11-9
Synonyms: EINECS 247-371-7, CID117681, 5-Acetyl-3-chloro-10,11-dihydro-5H-dibenz(b,f)azepine

Molecular Formula:	C₁₆H₁₄ClNO	Molecular Weight:	271.741460 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: NMZOSOMVILZBJL-UHFFFAOYSA-N

• 5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methleene]2,4-thiazolidinedione

IUPAC Name: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione | CAS Registry Number: 136401-70-2
Synonyms: 136401-69-9, 5-[4-[2-(5-Ethyl-2-Pyridyl)Ethoxy]-2-Imino-4-Thiazoldione, 2,4-Thiazolidinedione,5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylene]-, (5E)-, 5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione, ACMC-20mw5c, ACMC-1B9JF, AGN-PC-000QCH, CTK4C0292, CTK4C0293, ANW-73182, AG-D-74169, AG-D-74170, (5E)-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione, (E)-5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione, 2,4-Thiazolidinedione,5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylene]-, (E)-, (Z)-5-{4-[2-(5-ETHYL(PYRIDIN-2-YL))ETHOXY]BENZYLIDENE}-1,3-THIAZOLIDINE-2,4-DIONE, 5-[4-[2-(5-Ethyl-2-Pyridyl)Ethoxy]-2-Imino-4-Thiazoldione;(Z)-5-{4-[2-(5-ETHYLPYRIDIN-2-YL)ETHOXY]BENZYLIDENE}-1,3-THIAZOLIDINE-2,4-DIONE

Molecular Formula:	C₁₉H₁₈N₂O₃S	Molecular Weight:	354.422820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: YNTUJOCADSTMCL-UHFFFAOYSA-N

• 3-Furanoic acid

IUPAC Name: furan-3-carboxylic acid | CAS Registry Number: 488-93-7
Synonyms: 3-FUROIC ACID, 3-carboxyfuran, 3-Furancarboxylic acid, furan-3-carboxylic acid, 163392_ALDRICH, 3-Furancarboxylic acid (9CI), CHEBI:30846, ALBB-005990, EINECS 207-689-9, NSC349941, SBB004325, NSC 349941, TL806215, InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7

Molecular Formula:	C₅H₄O₃	Molecular Weight:	112.083460 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N

• 7-Bromo-1-heptene

IUPAC Name: 7-bromohept-1-ene | CAS Registry Number: 4117-09-3
Synonyms: 7-bromohept-1-ene, 1-Heptene, 7-bromo, AG-F-46346, bromo-7 heptene-1, AC1LAZF2, ACMC-2097en, KSC235K6R, 527513_ALDRICH, CTK1D5568, MolPort-003-935-921, ACN-S002183, ACN-S004505, ACT03108, ANW-13869, SBB070722, ZINC02381580, AKOS013153300, AK-40908, KB-47245, 7-Bromohept-1-ene; Bromo(7-)-1-heptene

Molecular Formula:	C₇H₁₃Br	Molecular Weight:	177.082120 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: GNYDYUQVALBGGZ-UHFFFAOYSA-N

• 2-methoxyl-4-amine-5-ethylsulfonylbenzoic acid

IUPAC Name: 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid | CAS Registry Number: 71675-87-1
Synonyms: ALBB-006392, EINECS 275-833-8, 4-Amino-5-(ethylsulphonyl)-o-anisic acid, 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid

Molecular Formula:	C₁₀H₁₃NO₅S	Molecular Weight:	259.278920 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: OJVNCXHGGYYOPH-UHFFFAOYSA-N

• 1-Cyclohexen-yl-boronic acid pinacol ester

IUPAC Name: 2-cyclohexen-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | CAS Registry Number: 141091-37-4
Synonyms: 650277_ALDRICH, BM188, Cyclohexene-1-boronic acid pinacol ester, 1-Cyclohexen-1-yl-boronic acid pinacol ester

Molecular Formula:	C₁₂H₂₁BO₂	Molecular Weight:	208.104940 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: QNZFUMVTUFOLRT-UHFFFAOYSA-N

• 3-Chloroiminodibenzyl

IUPAC Name: 9-chloro-6,11-dihydro-5H-benzo[b][1]benzazepine | CAS Registry Number: 32943-25-2
Synonyms: Oprea1_820352, MLS001178937, STOCK1S-49751, ZINC04104206, EINECS 251-301-0, CID118364, SMR000476401, 3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine, EU-0075281, 3-Chloro-10,11-dihydro-5H-dibenz(b,f)azepine, 5H-Dibenz[b,f]azepine, 3-chloro-10,11-dihydro-

Molecular Formula:	C₁₄H₁₂ClN	Molecular Weight:	229.704780 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: MHUXTOYYIDFXRF-UHFFFAOYSA-N

• 1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone

IUPAC Name: 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone | CAS Registry Number: 79752-03-7
Synonyms: 1-(3-NITRO-10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)ETHANONE, AG-H-19700, 1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone, 1-(3-Nitro-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone, ZINC02896557, ChemDiv1_020026, AC1M3XJ9, Oprea1_009387, Oprea1_701382, MLS001209440, STOCK1S-09566, CTK5E7076, HMS643O06, MolPort-000-818-042, HMS2829I05, EINECS 279-251-5, STL307803, AKOS000547580, MCULE-5751258689, BAS 01176623

Molecular Formula:	C₁₆H₁₄N₂O₃	Molecular Weight:	282.293960 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: LZEJPLZDYOQHSM-UHFFFAOYSA-N

• (R)-(+)-9-(2-Hydroxypropyl)adenine

IUPAC Name: (2R)-1-(6-aminopurin-9-yl)propan-2-ol | CAS Registry Number: 14047-28-0
Synonyms: (R)-9-(2-hydroxypropyl) adenine, (R)-(+)-9-(2-HYDROXYPROPYL)ADENINE, (R)-1-(6-Amino-9H-purin-9-yl)propan-2-ol, 9-HYDROXYPROPYLADENINE, R-ISOMER, (2R)-1-(6-aminopurin-9-yl)propan-2-ol, 9-hydroxypropyladenine, s-isomer, AG-D-81161, PubChem9984, AC1L9HLR, SureCN1393316, KSC522E2H, CTK4C2223, (R)-9-(2-Hydroxypropyl)adenine, MolPort-019-903-826, ANW-46026, SBB070343, ZINC02046906, AKOS006286534, AKOS015855516, AG-C-19507

Molecular Formula:	C₈H₁₁N₅O	Molecular Weight:	193.205840 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: MJZYTEBKXLVLMY-RXMQYKEDSA-N

• 6-Methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

IUPAC Name: 6-methyl-4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide | CAS Registry Number: 120279-88-1
Synonyms: 4H-Thieno[2,3-b]thiopyran-2-sulfonamide,5,6-dihydro-6-methyl-4-oxo-, SureCN2351369, ACMC-1C2X9, CTK4B1780, ANW-62237, SBB066608, AKOS015898689, AG-D-44154, AK102316, KB-45783, FT-0658987, A804483, I09-1360, 6-methyl-4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide, 6-methyl-4-oxidanylidene-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonamide, 4H-thieno[2,3-b]thiopyran-2-sulfonamide, 5,6-dihydro-6-methyl-4-oxo-;Dorzolamide intermediate;

Molecular Formula:	C₈H₉NO₃S₃	Molecular Weight:	263.356960 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: QMNAQPMXDMLOLD-UHFFFAOYSA-N

• 1,7-Dichloro-4-Oxo-Heptane

IUPAC Name: 1,7-dichloroheptan-4-one | CAS Registry Number: 40624-07-5
Synonyms: 1,7-Dichloro-4-heptanone, 4-Heptanone, 1,7-dichloro-, NSC60201, CID246749

Molecular Formula:	C₇H₁₂Cl₂O	Molecular Weight:	183.075580 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: SCKUIKDAPAUGBE-UHFFFAOYSA-N