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• Tetrakis(Triphenylphosphine)Palladium

IUPAC Name: palladium; triphenylphosphane | CAS Registry Number: 14221-01-3
Synonyms: Tetra(triphenylphosphine)palladium, 216666_ALDRICH, 511579_ALDRICH, 10987_FLUKA, EINECS 238-086-9, Tetrakis(triphenylphosphine)palladium, Palladium-tetrakis(triphenylphosphine), CID11979704, Tetrakis(triphenylphosphine)palladium(0), PALLADIUM TETRAKIS-(TRIPHENYLPHOSPHINE), Palladium, tetrakis(triphenylphosphine)-, (T-4)-, Tetrakis(triphenylphosphine)palladium polymer-bound, Palladium-tetrakis(triphenylphosphine) polymer-bound, Palladium-tetrakis(triphenylphosphine), polymer-bound, Tetrakis(triphenylphosphine)palladium, polymer-bound, 12582-12-6, 136296-64-5

Molecular Formula:	C₇₂H₆₀P₄Pd	Molecular Weight:	1155.561844 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: NFHFRUOZVGFOOS-UHFFFAOYSA-N

• Triphenylphosphine

IUPAC Name: tri(phenyl)phosphane | CAS Registry Number: 603-35-0
Synonyms: TRIPHENYLPHOSPHINE, Triphenyl phosphine, Phosphine, triphenyl-, Triphenylphosphorus, Triphenylphosphane, Triphenylphosphide, Phosphorustriphenyl, Trifenylfosfin [Czech], WLN: RPR&R, CCRIS 4889, Diphenylphosphino-polystyrene, NSC 10, NSC10, HSDB 4266, 277665_ALDRICH, 366455_ALDRICH, 14664_FLUKA, 93092_FLUKA, 93093_FLUKA, 93094_FLUKA

Molecular Formula:	C₁₈H₁₅P	Molecular Weight:	262.285461 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: RIOQSEWOXXDEQQ-UHFFFAOYSA-N

• Tris(dibenzylideneacetone)dipalladium(0)

IUPAC Name: (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium | CAS Registry Number: 51364-51-3
Synonyms: tris(dibenzylideneacetone)dipalladium, pd2(dba)3, tris(dibenzylideneacetone)dipalladium (o), 52409-22-0, tris[dibenzylideneacetone]dipalladium(0), Tris(Dibenzylideneacetone)dipalladium (0), 328774_ALDRICH, MolPort-002-501-395, RW2141, RW2242, tris(dibenzylideneacetone) dipalladium, AKOS015888228, tris(dibenzyldineacetonyl)bis-palladium, GC10024, RL03889, RL03932, AC-18117, AK-47551, BP-10487, BR-47551

Molecular Formula:	C₅₁H₄₂O₃Pd₂	Molecular Weight:	915.717380 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: CYPYTURSJDMMMP-WVCUSYJESA-N

• Voriconazole

IUPAC Name: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol | CAS Registry Number: 137234-62-9
Synonyms: Vfend, Vfend (TN), Pfizer brand of voriconazole, MLS000759464, MLS001424082, Voriconazole (JAN/USAN/INN), Voriconazole [USAN:BAN:INN], Voriconazole [USAN:INN:BAN], DRG-0301, AIDS045515, AIDS-045515, UK-109496, UK-109,496, DB00582, CPD000466350, SAM001246664, SMR000466350, LS-181799, TL8000858, UK 109496

Molecular Formula:	C₁₆H₁₄F₃N₅O	Molecular Weight:	349.310470 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	9

InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N

• Zoledronic Acid

IUPAC Name: (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid | CAS Registry Number: 118072-93-8
Synonyms: Zoledronic acid, Zoledronate, Zometa, Aclasta, Reclast, Bisphosphonate 3, Zometa (Novartis), Zoledronic acid [USAN:INN], STOCK1N-71622, CHEBI:46557, Novartis brand of zoledronic acid, CGP 42446, CGP 42446A, CID68740, CGP-42446, NSC721517, (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid, CGP 42'446, CGP-42'446, DB00399

Molecular Formula:	C₅H₁₀N₂O₇P₂	Molecular Weight:	272.089622 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	9

InChIKey: XRASPMIURGNCCH-UHFFFAOYSA-N

• 3-Chloro-2-nitropyridine

IUPAC Name: 3-chloro-2-nitropyridine | CAS Registry Number: 54231-32-2
Synonyms: Ambap3859, Pyridine, 3-chloro-2-nitro-, ZINC02566375, C198

Molecular Formula:	C₅H₃ClN₂O₂	Molecular Weight:	158.542520 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: PSGASDJUCYTRAD-UHFFFAOYSA-N

• 3,5-Dinitrosalicylic Acid

IUPAC Name: 2-hydroxy-3,5-dinitrobenzoic acid | CAS Registry Number: 609-99-4
Synonyms: 3,5-Dinitrosalicylate, 3,5-DINITROSALICYLIC ACID, Salicylic acid, 3,5-dinitro-, Benzoic acid, 2-hydroxy-3,5-dinitro-, 2-Hydroxy-3,5-dinitrobenzoic acid, 3,5-Dinitro-2-hydroxybenzoic acid, Oprea1_730607, D0550_SIGMA, NSC 181, 128848_ALDRICH, NSC181, EINECS 210-204-3, BRN 2220661, AI3-15341, NCGC00166042-01, LS-144323, ST5308508, TL8003862, BENZOIC ACID,3,5-DINITRO,2-HYDROXY, C11319

Molecular Formula:	C₇H₄N₂O₇	Molecular Weight:	228.115860 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: LWFUFLREGJMOIZ-UHFFFAOYSA-N

• 4-Cyanobiphenyl

IUPAC Name: 4-phenylbenzonitrile | CAS Registry Number: 2920-38-9
Synonyms: p-Cyanobiphenyl, p-Phenylbenzonitrile, 4-CYANOBIPHENYL, 4-Phenylbenzonitrile, Biphenyl-4-carbonitrile, 4-Biphenylcarboxylic acid nitrile, 225029_ALDRICH, (1,1'-Biphenyl)-4-carbonitrile, [1,1'-Biphenyl]-4-carbonitrile, EINECS 220-860-2, NSC176013, STK028923, ZINC01720496, NSC 176013, TL8002299, InChI=1/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9

Molecular Formula:	C₁₃H₉N	Molecular Weight:	179.217260 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: BPMBNLJJRKCCRT-UHFFFAOYSA-N

• 4-FORMYLBENZOIC ACID (CAS: 169-66-9)

• 2-Pyrazine Carboxylic Acid

IUPAC Name: pyrazine-2-carboxylic acid | CAS Registry Number: 98-97-5
Synonyms: pyrazinoic acid, pyrazinoate, Pyrazinic acid, pyrazinecarboxylic acid, 2-Pyrazinecarboxylic acid, 2-Pyrazinoic acid, 2-Pyrazinecarboxylic, Piazinecarboxylic acid, pyrazinemonocarboxylic acid, 2-Pyrazine carboxylic acid, Pyrazine-2-carboxylic acid, PYRAZINOIC-ACID, Paradiazinecarboxylic acid, P56100_ALDRICH, MLS000069596, NSC13146, 82611_FLUKA, AIDS010179, AIDS-010179, NSC27192

Molecular Formula:	C₅H₄N₂O₂	Molecular Weight:	124.097460 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N

• 2-Aminophenol

IUPAC Name: 2-aminophenol | CAS Registry Number: 95-55-6
Synonyms: o-Hydroxyaniline, O-AMINOPHENOL, 2-Hydroxyaniline, Fouramine OP, Benzofur GG, Phenol, o-amino-, Pelagol Grey GG, 2-Aminobenzenol, Pelagol 3GA, Phenol, 2-amino-, Nako Yellow ga, Nako Yellow 3GA, Questiomycin B, BASF ursol 3GA, ortho-aminophenol, Zoba 3GA, 2-Hydroxyanaline, o-Hydroxyphenylamine, Paradone Olive Green B, 2-Amino-1-hydroxybenzene

Molecular Formula:	C₆H₇NO	Molecular Weight:	109.125880 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-N

• 4-Isopropyl Benzoic Acid

IUPAC Name: 4-propan-2-ylbenzoic acid | CAS Registry Number: 536-66-3
Synonyms: Cuminic acid, 4-Isopropylbenzoic acid, CUMIC ACID, p-Isopropylbenzoic acid, p-cumic acid, p-Cumate, Benzoic acid, p-isopropyl-, 4-(1-Methylethyl)benzoic acid, Benzoic acid, 4-(1-methylethyl)-, 4-(propan-2-yl)benzoic acid, 268402_ALDRICH, NSC 1907, CHEBI:28122, EINECS 208-642-5, NSC1907, AIDS018015, AIDS-018015, Benzoic acid, p-isopropyl- (8CI), NSC20083, BRN 1907514

Molecular Formula:	C₁₀H₁₂O₂	Molecular Weight:	164.201080 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N

• 2-(1-Adamantyl)-4-bromoanisole

IUPAC Name: 1-(5-bromo-2-methoxyphenyl)adamantane | CAS Registry Number: 104224-63-7
Synonyms: 1-(5-bromo-2-methoxyphenyl)adamantane, 1-(5-Bromo-2-methoxy-phenyl)adamantane, 2-(1-Adamantyl)-4-bromo anisole, 2-(1-Adamantane)-4-bromoanisole, 2-(Adamantan-1-yl)-4-bromoanisole, ST4093178, 2-(Adamantan-1-yl)-4-bromo-1-methoxybenzene, Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-, ZINC04653425, PubChem23591, ACMC-1BPQP, AC1MMF5V, SureCN178217, 2-Adamantyl-4-bromoanisole,, SureCN12635527, TRI007, Ambap104224-63-7, CTK7A5900, MolPort-001-767-861, MolPort-002-723-537

Molecular Formula:	C₁₇H₂₁BrO	Molecular Weight:	321.252040 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: QQAMHHZQONQBFZ-UHFFFAOYSA-N

• 1-Hydroxyadamantane

IUPAC Name: adamantan-1-ol | CAS Registry Number: 768-95-6
Synonyms: 1-Adamantanol, 1-Adamantol, Adamantan-1-ol, Ambap2129, 130346_ALDRICH, 54191_FLUKA, EINECS 212-202-8, NSC 91633, NSC 108837, Tricyclo(3.3.1.13,7)decan-1-ol, NSC91633, NSC108837, ZINC01297856, Tricyclo[3.3.1.1(3,7)]decan-1-ol, AI3-61285, SDCCGMLS-0066229.P001, Tricyclo[3.3.1.13,7]decan-1-ol, LS-15042, tricyclo[3.3.1.1~3,7~]decan-1-ol, ST5182315

Molecular Formula:	C₁₀H₁₆O	Molecular Weight:	152.233440 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: VLLNJDMHDJRNFK-UHFFFAOYSA-N

• 4'-Chloro-3-hydroxy-2'-methyl-2-naphthanilide

IUPAC Name: N-(4-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide | CAS Registry Number: 92-76-2
Synonyms: Naphtanilide TR, Naphthoide TR, Azoground TR, Naphtazol TR, Solunaptol CTL, Solunaptol CTX, Brenthol CT, Acna Naphthol T, Cibanaphthol RCT, Sanatol TR, Naftolo MTR, Amarthol AS-TR, Naphthol AS-TR, Tulathol AS-TR, Daito Grounder TR, Naphtol AS-TR, Naphtol AS-TRLL, Anthonaphthol AS-TR, Naphtol AS-TR Supra, Amanil Naphthol AS-TR

Molecular Formula:	C₁₈H₁₄ClNO₂	Molecular Weight:	311.762260 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: PSRNXESQSJEQMN-UHFFFAOYSA-N

• 2,6-Dichloro Pyrazine

IUPAC Name: 2,6-dichloropyrazine | CAS Registry Number: 4774-14-5
Synonyms: 2,6-Dichloropyrazine, Pyrazine, 2,6-dichloro-, 132497_ALDRICH, ZINC02141061, CID78504, EINECS 225-316-8, D2303G1, AI3-61780, ST5412065, TL8003239, InChI=1/C4H2Cl2N2/c5-3-1-7-2-4(6)8-3/h1-2

Molecular Formula:	C₄H₂Cl₂N₂	Molecular Weight:	148.978080 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: LSEAAPGIZCDEEH-UHFFFAOYSA-N

• 3-Fluoro-2-Nitropyridine

IUPAC Name: 3-fluoro-2-nitropyridine | CAS Registry Number: 54231-35-5
Synonyms: 3-fluoro-2-nitropyridine, 3-fluoro-2-nitro-pyridine, 2-Nitro-3-fluoropyridine, SBB054286, AG-F-87576, PubChem2185, SureCN251801, 2-Nitro-3-fluoropyridine;, AC1MC7D2, Pyridine,3-fluoro-2-nitro-, CTK5A0095, MolPort-003-824-444, ACN-S002776, ACT11374, ANW-51431, WTI-11055, ZINC02598978, AKOS005145719, AC-7705, MCULE-7026756548

Molecular Formula:	C₅H₃FN₂O₂	Molecular Weight:	142.087923 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: IJVFHCSUEBAAOZ-UHFFFAOYSA-N

• 3,6-Dichloropyridazine

IUPAC Name: 3,6-dichloropyridazine | CAS Registry Number: 141-30-0
Synonyms: Pyridazine, 3,6-dichloro-, D73200_ALDRICH, EINECS 205-478-6, TPC-001, NSC 54498, NSC54498, BTB 05810, ZINC01685243, LS-129560, TL800742080, InChI=1/C4H2Cl2N2/c5-3-1-2-4(6)8-7-3/h1-2

Molecular Formula:	C₄H₂Cl₂N₂	Molecular Weight:	148.978080 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: GUSWJGOYDXFJSI-UHFFFAOYSA-N

• 4-BIPHENYLCARBOXALDEHYDE (CAS: 3219-36-8)

• 4-MercaptoBenzoic Acid

IUPAC Name: 4-sulfanylbenzoic acid | CAS Registry Number: 1074-36-8
Synonyms: 4-Mercaptobenzoate, para-Mercaptobenzoate, Benzoic acid, 4-mercapto-, 4-Mercaptobenzoic acid, Benzoic acid, p-mercapto-, 4-Mercapto benzoic acid, 662534_ALDRICH, NSC32022, NSC 32022, TL8006762

Molecular Formula:	C₇H₆O₂S	Molecular Weight:	154.186340 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: LMJXSOYPAOSIPZ-UHFFFAOYSA-N

• 6-Bromo-2-Naphthoic Acid

IUPAC Name: 6-bromonaphthalene-2-carboxylic acid | CAS Registry Number: 5773-80-8
Synonyms: 6-Bromo-2-naphthoic acid, 6-bromonaphthalene-2-carboxylic Acid, 6-Bromo-2-naphtholic aicd, 6-bromo-2-naphthalenecarboxylic acid, AG-G-03948, ST083682, 6-bromanylnaphthalene-2-carboxylic acid, PubChem9466, AC1NDEXH, SureCN203205, KSC269G5D, ACMC-209m05, CTK1G9351, MolPort-003-986-975, ANW-32787, SBB037921, AKOS015892556, AC-1312, MCULE-3526696401, RP07491

Molecular Formula:	C₁₁H₇BrO₂	Molecular Weight:	251.076080 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: NPMCAVBMOTZUPD-UHFFFAOYSA-N

• 3-Amino-2-nitropyridine

IUPAC Name: 2-nitropyridin-3-amine | CAS Registry Number: 13269-19-7
Synonyms: 3-amino-2-nitropyridine, 2-Nitro-3-pyridinamine, 2-Nitropyridin-3-amine, 3-Pyridinamine, 2-nitro-, ZINC04085943, CID83281, EINECS 236-260-9, A127, AC-907/30003027

Molecular Formula:	C₅H₅N₃O₂	Molecular Weight:	139.112100 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: GZBKVUGZEAJYHH-UHFFFAOYSA-N

• 3,6-Dihydroxypyridazine

IUPAC Name: 1,2-dihydropyridazine-3,6-dione | CAS Registry Number: 123-33-1
Synonyms: Vondalhyde, Antergon, Antyrost, Malazide, Stuntman, Regulox, Vondrax, Malzid, Retard, MALEIC HYDRAZIDE, Sprout/off, Maleic hydrazine, De-sprout, Sucker-Stuff, Super-de-sprout, Sprout-Stop, Burtolin, Chemform, Unriprim, Milurit

Molecular Formula:	C₄H₄N₂O₂	Molecular Weight:	112.086760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: BGRDGMRNKXEXQD-UHFFFAOYSA-N

• 1,4-Benzene dicarboxaldehyde dioxime

IUPAC Name: N-[[4-(nitrosomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]hydroxylamine | CAS Registry Number: 18705-39-0
Synonyms: Terephthalaldehyde dioxime, Terephthaldehyde dioxime, CID275541, NSC122436, SBB008577, ZINC01711841, FR-2286

Molecular Formula:	C₈H₈N₂O₂	Molecular Weight:	164.161320 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: AJKGLZDQULQUDF-UHFFFAOYSA-N

• 2-Cyanopyrazine

IUPAC Name: pyrazine-2-carbonitrile | CAS Registry Number: 19847-12-2
Synonyms: Cyanopyrazine, Pyrazinenitrile, Pyrazinonitrile, Pyrazinecarbonitrile, Pyrazine der., 2-Pyrazinecarbonitrile, Pyrazinecarbonitrile-, Pyrazine-2-carbonitrile, 2-CYANO PYRAZINE, NCIOpen2_000422, 349496_ALDRICH, CHEBI:3982, AIDS070605, AIDS-070605, CID73172, NSC72371, EINECS 243-369-5, NSC166137, ZINC00164542, NSC 166137

Molecular Formula:	C₅H₃N₃	Molecular Weight:	105.097420 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: PMSVVUSIPKHUMT-UHFFFAOYSA-N

• 2-Mercaptobenzothiazole

IUPAC Name: 3H-1,3-benzothiazole-2-thione | CAS Registry Number: 149-30-4
Synonyms: Captax, Sulfadene, Dermacid, Thiotax, Kaptax, Mertax, Rotax, Accelerator M, Mebetizole, Mebithizol, Kaptaks, Vulkacit M, Benzothiazolethiol, Rokon, Ekagom G, mebetizol, Accel M, 2-Benzothiazolethiol, Soxinol M, Vulkacit Mercapto

Molecular Formula:	C₇H₅NS₂	Molecular Weight:	167.251300 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	0

InChIKey: YXIWHUQXZSMYRE-UHFFFAOYSA-N