Medical Isotopes, Inc.

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Profile: Medical Isotopes, Inc. manufactures stable isotope chemicals labeled with deuterium, C15, N15, O18 and metal isotopes. We offer deuterated vitamins and oxygen-18 water. We also deal with custom synthesis. We specialize in multi-step custom synthesis for pharmaceutical companies, government, research facilities and hospitals.

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• Quisqualic Acid

IUPAC Name: (2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid | CAS Registry Number: 52809-07-1
Synonyms: Quisqualate, QUISQUALIC ACID, (+)-Quisqualic acid, Tocris-0188, 1mm6, 1mm7, 1p1o, Lopac0_001039, MLS001074741, Q2128_SIGMA, C5H7N3O5, PDSP1_000814, PDSP2_000801, NCGC00024489-01, NCGC00024489-02, NCGC00024489-03, NCGC00024489-04, SMR000471890, LS-175398, EU-0101039

Molecular Formula:	C₅H₇N₃O₅	Molecular Weight:	189.126180 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N

• R-4-Phenyl-2-oxazolidinone

IUPAC Name: (4R)-4-phenyl-1,3-oxazolidin-2-one | CAS Registry Number: 90319-52-1
Synonyms: 402451_ALDRICH, ZINC00143125, (R)-(-)-4-Phenyl-2-oxazolidinone, TL8005811, (R)-(−)-4-Phenyl-2-oxazolidinone, A00134

Molecular Formula:	C₉H₉NO₂	Molecular Weight:	163.173260 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: QDMNNMIOWVJVLY-QMMMGPOBSA-N

• R-citalopram

IUPAC Name: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile | CAS Registry Number: 128196-02-1
Synonyms: Escitalopram, (S)-Citalopram, S(+)-Citalopram, Lexapro, (+)-Citalopram, S-(+)-Citalopram, 128196-01-0, CHEBI:36791, UNII-4O4S742ANY, Seroplex, Escitalopram (INN), Escitalopram [INN], R-Citalopram, (+)-(S)-1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile, 5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-, Esertia (TN), Spectrum_001401, Tocris-1427, AC1L3TGW, Spectrum2_000551

Molecular Formula:	C₂₀H₂₁FN₂O	Molecular Weight:	324.391943 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: WSEQXVZVJXJVFP-FQEVSTJZSA-N

• rac 7-Hydroxy Efavirenz

IUPAC Name: 6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one | CAS Registry Number: 205754-50-3
Synonyms: CHEMBL346356, 6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1,4-dihydro-2h-3,1-benzoxazin-2-one, rac7-HydroxyEfavirenz, AC1LAGGD, AC1Q4K2J, CTK4E4583, AR-1H1322, RT-015351, FT-0669575, 2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-, 2H-3,1-Benzoxazin-2-one,6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-, 6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-7-hydroxy-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one

Molecular Formula:	C₁₄H₉ClF₃NO₃	Molecular Weight:	331.674370 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: GZMDZAYFVCXHFM-UHFFFAOYSA-N

• S-(+)-Ketoprofen

IUPAC Name: (2S)-2-[3-(benzoyl)phenyl]propanoic acid | CAS Registry Number: 22161-81-5
Synonyms: ketoprofen, (S)-Ketoprofen, DEXKETOPROFEN, (+)-Ketoprofen, Dexketoprofen [INN], Dexketoprofen (INN), (S)-()-Ketoprofen, (S)-(+)-Ketoprofen, BiomolKI_000007, BiomolKI2_000017, (+)-3-Benzoylhydratropic acid, MLS001333189, MLS001333190, K2135_SIGMA, 471909_ALDRICH, (+)-(S)-m-Benzoylhydratropic acid, Hydratropic acid, m-benzoyl-, (+)-, CID667550, (S)-2-(3-Benzoylphenyl)propionic acid, (S)-3-Benzoyl-alpha-methylbenzeneacetic acid

Molecular Formula:	C₁₆H₁₄O₃	Molecular Weight:	254.280560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N

• S-4-Isopropyl-2-oxazolidinone

IUPAC Name: (4S)-4-propan-2-yl-1,3-oxazolidin-2-one | CAS Registry Number: 17016-83-0
Synonyms: 298883_ALDRICH, 59660_FLUKA, ZINC04262265, (4S)-(-)-4-Isopropyl-2-oxazolidinone, TL8001333, (S)-(−)-4-Isopropyl-2-oxazolidinone

Molecular Formula:	C₆H₁₁NO₂	Molecular Weight:	129.157040 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: YBUPWRYTXGAWJX-RXMQYKEDSA-N

• Simvastatin acid ammonium

IUPAC Name: azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate | CAS Registry Number: 139893-43-9
Synonyms: Simvastatin ammonium salt, Simvastatin acid ammonium salt, SureCN2987588, MolPort-003-850-249, Simvastatin Hydroxy Acid Ammonium Salt, Simvastatin Carboxylic Acid Ammonium Salt, (3S,5S)-Simvastatin Hydroxy Acid Ammonium Salt, (|AR,|AR,1S,2S,6R,8S,8aR)-8-(2,2-Dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-|A,|A-dihydroxy-2,6-dimethyl-1-naphthaleneheptanoic Acid Ammonium Salt, (3S,5S)-8-(2,2-Dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-|A,|A-dihydroxy-2,6-dimethyl-1-naphthaleneheptanoic Acid Ammonium Salt

Molecular Formula:	C₂₅H₄₃NO₆	Molecular Weight:	453.612020 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: FFPDWNBTEIXJJF-OKDJMAGBSA-N

• Sphingosylphosphorylcholine

IUPAC Name: (2-amino-3-hydroxyoctadec-4-enyl) 2-(trimethylazaniumyl)ethyl phosphate | CAS Registry Number: 1670-26-4
Synonyms: Lysosphingomyelin, sphingosylphosphorylcholine, CID5263

Molecular Formula:	C₂₃H₄₉N₂O₅P	Molecular Weight:	464.619321 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: JLVSPVFPBBFMBE-UHFFFAOYSA-N

• Stable Isotopes

• SYM 2081

IUPAC Name: (2S,4R)-2-azaniumyl-4-methylpentanedioate | CAS Registry Number: 31137-74-3
Synonyms: ZINC00896091, ZINC01747050, CID6971091

Molecular Formula:	C₆H₁₀NO₄-	Molecular Weight:	160.147900 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: KRKRAOXTGDJWNI-DMTCNVIQSA-M

• Synephrine

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

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

InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N

• Tamsulosin hydrochloride

IUPAC Name: 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide hydrochloride | CAS Registry Number: 106463-17-6
Synonyms: Flomax, Urolosin, Secotex, Pradif, Josir, Omnic, Alna, Omic, Omix, Expros, Harnal, Amsulosin hydrochloride, Flomax MR, AlnaOCAS, Flomax (TN), Harnal (TN), TAMSULOSIN HYDROCHLORIDE, Ambap2529, C20H28N2O5S.HCl, YM617

Molecular Formula:	C₂₀H₂₉ClN₂O₅S	Molecular Weight:	444.972660 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: ZZIZZTHXZRDOFM-XFULWGLBSA-N

• tert-Butyl (3R,5S)-6-hydroxy 3,5-O-isopropylidene-3,5-dihydroxyhexanoate

IUPAC Name: tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate | CAS Registry Number: 124655-09-0
Synonyms: (4R-Cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester, tert-Butyl (3R,5S)-6-hydroxy-3,5-O-isopropylidene-3,5-dihydroxyhexanoate, Tert-butyl[(4R,6R)-6-hydroxymethyl-1,3-dioxan-4-yl]acetate, (4R-cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid-1,1-dimethyethyl ester, PubChem6169, SureCN247199, KSC174G7J, CTK0H4374, MolPort-003-847-912, ANW-49705, ZINC22001527, AKOS015841510, AKOS015904380, AC-1298, AG-D-52480, RP29279, AK-25336, BR-25336, N707, FT-0602593

Molecular Formula:	C₁₃H₂₄O₅	Molecular Weight:	260.326660 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: CFRUAOXMCVQMFP-ZJUUUORDSA-N

• tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

IUPAC Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate | CAS Registry Number: 191226-98-9
Synonyms: tert-Butyl ((2S,3R)-3-hydroxy-4-(N-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate, TERT-BUTYL [(1S,2R)-1-BENZYL-2-HYDROXY-3-[ISOBUTYL[(4-NITROPHENYL)SULFONYL]AMINO]PROPYL]CARBAMATE, SureCN1104908, CTK8C0817, MolPort-003-844-860, ANW-65316, ZINC22050767, AKOS015904187, AM84661, RL02417, AK102873, KB-259920, FT-0662798, I14-16837, [(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic Acid tert-Butyl Ester, N-[(1S,2R)-2-Hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-carbamic Acid 1,1-Dimethylethyl Ester

Molecular Formula:	C₂₅H₃₅N₃O₇S	Molecular Weight:	521.626300 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: CQGKCZKCWMWXQP-XZOQPEGZSA-N

• Tert-Butyl[(1S)-1-(2R)-Oxiranyl-2-Phenylethyl] Carbamate

IUPAC Name: tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate | CAS Registry Number: 98760-08-8
Synonyms: (2R,3S)-3-(tert-Butoxycarbonyl)amino-1,2-epoxy-4-phenylbutane, (2R,3S)-N-Boc-3-amino-1,2-epoxy-4-phenylbutane, PubChem5823, PubChem5824, (2S,3R)-1,2-Epoxy-3-(Boc-amino)-4-Phenylbutane, KSC486M0D, CTK3I6601, MolPort-003-795-050, ACN-S003334, ACT06761, threo-N-Boc-L-phenylalanine epoxide, AC-132, ANW-43375, SBB062936, ZINC02579350, AKOS015908505, RL06119, RL500-1, AK-37013, KB-01270

Molecular Formula:	C₁₅H₂₁NO₃	Molecular Weight:	263.332140 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: NVPOUMXZERMIJK-STQMWFEESA-N

• Tetradecanoic-2,2-D2 acid

IUPAC Name: 2,2-dideuteriotetradecanoic acid | CAS Registry Number: 30719-21-2
Synonyms: TETRADECANOIC-2,2-D2ACID

Molecular Formula:	C₁₄H₂₈O₂	Molecular Weight:	230.383244 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: TUNFSRHWOTWDNC-KLTYLHELSA-N

• Uracil-5-D

IUPAC Name: 1H-pyrimidine-2,4-dione | CAS Registry Number: 24897-50-5
Synonyms: uracil, Pirod, Pyrod, 2,4-Pyrimidinediol, Hybar X, 2,4(1H,3H)-Pyrimidinedione, 2,4-Dihydroxypyrimidine, 2,4-Dioxopyrimidine, 2,4-Pyrimidinedione, Urazil, pyrimidine-2,4-diol, Uracil [USAN], Uracil-5-d, Uracil (8CI), Uracil-2-14C, 1ui0, Uracil (JAN/USAN), 1H-Pyrimidine-2,4-dione, CCRIS 3077, bmse000187

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

InChIKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N

• Ursodeoxycholic-2,2,4,4-D4 acid

IUPAC Name: (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | CAS Registry Number: 347841-46-7
Synonyms: [2H4]-Ursodiol, [2H4]-Ursodeoxycholic Acid

Molecular Formula:	C₂₄H₄₀O₄	Molecular Weight:	396.596647 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: RUDATBOHQWOJDD-RADQSFQKSA-N

• Ursodeoxycholic-24-13C acid

IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | CAS Registry Number: 63296-46-8
Synonyms: [13C]-Ursudiol, [13C]- Ursodeoxycholic Acid

Molecular Formula:	C₂₄H₄₀O₄	Molecular Weight:	393.564655 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: RUDATBOHQWOJDD-GFKJCODUSA-N

• Vitamin D2

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol | CAS Registry Number: 50-14-6
Synonyms: ergocalciferol, Calciferol, Viosterol, Calciferolum, Crystallina, Mulsiferol, Condocaps, Deltalin, Ercalciol, Ergorone, Fortodyl, Hyperkil, Mykostin, Radiostol, Radsterin, Sterogyl, Vigantol, Davitin, Deratol, Detalup

Molecular Formula:	C₂₈H₄₄O	Molecular Weight:	396.648360 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N

• Vitamin K

IUPAC Name: 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione | CAS Registry Number: 12001-79-5
Synonyms: phytonadione, Phylloquinone, Phytomenadione, Phytylmenadione, Phyllochinon, 3-Phytylmenadione, VITAMIN K, alpha-Phylloquinone, Vitamin K (generic), VITAMIN K1, Antihemorrhagic vitamin, Phythyl-menadion (GERMAN), 2', 3'-trans-Vitamin K1, EINECS 234-408-7, 2-Methyl-3-phythyl-1,4-naphthochinon, 2-Methyl-3-phytyl-1,4-naphthoquinone, DB01022, LS-162266, 2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE, D014812

Molecular Formula:	C₃₁H₄₆O₂	Molecular Weight:	450.695740 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: MBWXNTAXLNYFJB-UHFFFAOYSA-N

• Vitamin K1

IUPAC Name: 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione | CAS Registry Number: 84-80-0
Synonyms: phytonadione, Phylloquinone, Phytomenadione, Mephyton, Phytylmenadione, Aquamephyton, Kinadion, Konakion, Monodion, Kephton, Aqua mephyton, Phyllochinonum, Phytonadionum, Synthex P, Mono-Kay, VITAMIN K1, Combinal K1, Kativ N, K-Ject, Phyllochinon

Molecular Formula:	C₃₁H₄₆O₂	Molecular Weight:	450.695740 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: MBWXNTAXLNYFJB-LKUDQCMESA-N

• Vitamin K1 2,3-epoxide

IUPAC Name: 1a-methyl-7a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione | CAS Registry Number: 25486-55-9
Synonyms: Vitamin K1 oxide, Vitamin K epoxide, 2,3-Epoxyphylloquinone, Vitamin K1, epoxide, Phylloquinone, epoxide, Vitamin K 2,3-epoxide, Phylloquinone-2,3-epoxide, (2,3-Epoxyphytyl)menaquinone, CHEBI:177881, CID5280845, C05849, 23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ, 2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone, 1,4-Naphthoquinone,2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone, 1a-Methyl-7a-(3,7,11,15-tetramethyl-hexadec-2-enyl)-1a,7a-dihydro-1-oxa-cyclopropa[b]naphthalene-2,7-dione, Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-, Naphth[2,3-b]oxirene-2,7-dione,1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide

Molecular Formula:	C₃₁H₄₆O₃	Molecular Weight:	466.695140 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: KUTXFBIHPWIDJQ-LKUDQCMESA-N

• Vitamins

IUPAC Name: 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

Molecular Formula:	C₁₆H₁₆O₂	Molecular Weight:	240.297040 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: ABSPRNADVQNDOU-UHFFFAOYSA-N

• Z-Lys(Boc)-OH

IUPAC Name: (4S)-4-(phenylmethyl)-1,3-oxazolidin-2-one | CAS Registry Number: 90719-32-7
Synonyms: (S)-4-Benzyl-2-oxazolidinone, 294640_ALDRICH, 13616_FLUKA, CID736225, ZINC00156419, ZINC04284392, SB 02020, TL8005821, InChI=1/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12

Molecular Formula:	C₁₀H₁₁NO₂	Molecular Weight:	177.199840 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: OJOFMLDBXPDXLQ-VIFPVBQESA-N

• Zonisamide

IUPAC Name: 1,2-benzoxazol-3-ylmethanesulfonamide | CAS Registry Number: 68291-97-4
Synonyms: zonisamide, Zonegran, Exceglan, Excegram, Excegran, Tremode, Trerief, Zonisamidum [Latin], Zonisamida [Spanish], Excegran (TN), Zonisamide (ZNS), C8H8N2O3S, HSDB 7293, MLS001195632, MLS001306491, Zonisamide (JAN/USAN/INN), AD-810, CI-912, Zonisamide [USAN:BAN:INN:JAN], 1,2-Benzisoxazole-3-methanesulfonamide

Molecular Formula:	C₈H₈N₂O₃S	Molecular Weight:	212.225720 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N

• (2S,3S)-trans-3-(Carboxymethyl)azetidine-2-acetic acid

IUPAC Name: (2S,3S)-3-(2-oxido-2-oxoethyl)azetidin-1-ium-2-carboxylate | CAS Registry Number: 185387-36-4
Synonyms: ZINC04262470, CID7157246

Molecular Formula:	C₆H₈NO₄-	Molecular Weight:	158.132020 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: FQUPICCTRPWMDZ-UCORVYFPSA-M

• (R)-Styrene oxide

IUPAC Name: (2R)-2-phenyloxirane | CAS Registry Number: 20780-53-4
Synonyms: R-Phenyloxirane, (R)-Phenyloxirane, (R)-(+)-Styrene oxide, R-STYRENE OXIDE, (R)-(Epoxyethyl)benzene, (2R)-2-phenyloxirane, (R)-()-Phenyloxirane, (R)-()-Styrene oxide, (R)-Phenylethylene oxide, Oxirane, phenyl-, (2R)-, CCRIS 4093, MLS001066357, Benzene, (epoxyethyl)-, (R)-, 540099_ALDRICH, 78880_FLUKA, CHEBI:45389, ZINC00901251, LS-30064, LS-30065, SMR000471848

Molecular Formula:	C₈H₈O	Molecular Weight:	120.148520 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: AWMVMTVKBNGEAK-QMMMGPOBSA-N

• (S)-Styrene oxide

IUPAC Name: (2S)-2-phenyloxirane | CAS Registry Number: 20780-54-5
Synonyms: S-Phenyloxirane, 2-Phenyloxirane, S-(Epoxyethyl)benzene, Phenylethylene oxide, oxirane, 2-phenyl-, (2S)-2-phenyloxirane, (S)-(+)-Styrene oxide, (S)-Phenylethylene oxide, CCRIS 4094, Benzene, (epoxyethyl)-, (S)-, 540102_ALDRICH, CHEBI:51014, (S)-(−)-Phenyloxirane, (S)-(−)-Styrene oxide, ZINC00901249, LS-30066, LS-30067, TL8001718, BENZENE,(1,2-EPOXY-ETHYL) STYRENE OXIDE, 96-09-3

Molecular Formula:	C₈H₈O	Molecular Weight:	120.148520 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: AWMVMTVKBNGEAK-MRVPVSSYSA-N

• (3beta)-Cholest-5-en-3-ol-25,26,27-13C3

IUPAC Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | CAS Registry Number: 335080-97-2
Synonyms: Cholesterol-25,26,27-13C3, SCHEMBL1330715

Molecular Formula:	C₂₇H₄₆O	Molecular Weight:	389.641 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: HVYWMOMLDIMFJA-GZKKNSGCSA-N

• 3-Hydroxydodecanedioic acid

IUPAC Name: 3-hydroxydodecanedioic acid | CAS Registry Number: 34574-69-1
Synonyms: 3-HYDROXYDODECANEDIOIC ACID, 3-HYDROXY-DODECANEDIOIC ACID, AG-F-18376, 3-Hydroxydodecanedioate, 3-Hydroxydodecanedioicacid;, Dodecanedioic acid,3-hydroxy-, Dodecanedioic acid, 3-hydroxy-, CTK4H2626, HMDB00413, AGN-PC-014649, LMFA01170089, KB-183006

Molecular Formula:	C₁₂H₂₂O₅	Molecular Weight:	246.300080 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: FYVQCLGZFXHEGL-UHFFFAOYSA-N

• 2-Ethyl-D5-2-hydroxybutyric-3,3,4,4,4-D5 acid

IUPAC Name: 3,3,4,4,4-pentadeuterio-2-hydroxy-2-(1,1,2,2,2-pentadeuterioethyl)butanoic acid | CAS Registry Number: 358731-27-8
Synonyms: ACM358731278

Molecular Formula:	C₆H₁₂O₃	Molecular Weight:	142.220 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: LXVSANCQXSSLPA-MWUKXHIBSA-N

• 16alpha-Hydroxyestrone

IUPAC Name: (8S,9R,13S,14R,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one | CAS Registry Number: 566-76-7
Synonyms: 16-Hydroxyestrone, CID440625, LMST02010034, C05300

Molecular Formula:	C₁₈H₂₂O₃	Molecular Weight:	286.365480 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: WPOCIZJTELRQMF-UJHHCITNSA-N

• 2-Chlorotoluene-D7

IUPAC Name: 1-chloro-2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzene | CAS Registry Number: 84344-05-8
Synonyms: 2-Chlorotoluene-d7

Molecular Formula:	C₇H₇Cl	Molecular Weight:	133.626 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: IBSQPLPBRSHTTG-AAYPNNLASA-N

• 2-Chloronaphthalene-D7

IUPAC Name: 2-chloro-1,3,4,5,6,7,8-heptadeuterionaphthalene | CAS Registry Number: 93951-84-9
Synonyms: 2-Chloronaphthalene-d7

Molecular Formula:	C₁₀H₇Cl	Molecular Weight:	169.659 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: CGYGETOMCSJHJU-GSNKEKJESA-N

• 1,1-Dichlorethane

IUPAC Name: 1,1-dichloroethane | CAS Registry Number: 75-34-3
Synonyms: Ethylidene chloride, 1,1-DICHLOROETHANE, Ethane, 1,1-dichloro-, Ethylidene dichloride, 1,2-dichloroethane, Dichloroethane, 1,1-, 1,1-Ethylidene dichloride, alpha,alpha-Dichloroethane, Aethylidenchlorid [German], Chlorinated hydrochloric ether, RCRA waste no. U076, RCRA waste number U076, HSDB 64, 1,1-Dichloorethaan [Dutch], 1,1-Dichloraethan [German], 1,1-Dicloroetano [Italian], CCRIS 224, Chlorure d'ethylidene [French], Cloruro di etilidene [Italian], 48512_SUPELCO

Molecular Formula:	C₂H₄Cl₂	Molecular Weight:	98.959160 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: SCYULBFZEHDVBN-UHFFFAOYSA-N

• 4,5-Dimethoxy-1,2-phenylenediamine dihydrochloride

IUPAC Name: 4,5-dimethoxybenzene-1,2-diamine;dihydrochloride | CAS Registry Number: 131076-14-7
Synonyms: 4,5-dimethoxybenzene-1,2-diamine dihydrochloride, 4,5-DIMETHOXY-1,2-PHENYLENEDIAMINE DIHYDROCHLORIDE, 4,5-dimethoxybenzene-1,2-bis(aminium) dichloride, AC1Q3AKE, ACMC-1C0PE, SureCN546210, AGN-PC-00KEE6, CTK3J6939, MolPort-016-634-179, ANW-72127, AKOS015910577, AK-55071, EN300-51147, 4,5-dimethoxybenzene-1,2-diamine;dihydrochloride, A806195, I14-40051

Molecular Formula:	C₈H₁₄Cl₂N₂O₂	Molecular Weight:	241.114960 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	4

InChIKey: ORAAOAMEUMZGGU-UHFFFAOYSA-N

• (R)-(-)-Mephenytoin

IUPAC Name: (5R)-5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione | CAS Registry Number: 71140-51-7
Synonyms: Mephenytoin, L-, MEPHENYTOIN, CID119127, ZINC00000453, CAS-50-12-4, NCGC00016212-01, (5R)-5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione, 2,4-Imidazolidinedione, 5-ethyl-3-methyl-5-phenyl-, (R)-

Molecular Formula:	C₁₂H₁₄N₂O₂	Molecular Weight:	218.251760 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: GMHKMTDVRCWUDX-GFCCVEGCSA-N

• (S)-(-)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid

IUPAC Name: (2S)-3,3,3-trifluoro-2-hydroxypropanoic acid | CAS Registry Number: 125995-00-8
Synonyms: (2S)-3,3,3-trifluoro-2-hydroxypropanoic acid, AC1OLRRX, Propanoic acid,3,3,3-trifluoro-2-hydroxy-, (2S)-, (S)-Trifluorolactic Acid;, 532509_ALDRICH, CTK4B4892, MolPort-001-777-889, 121250-04-2, PC8122, AG-D-54663, AK-55439, FT-0605217, (S)-3,3,3-Trifluoro-2-hydroxypropanoic acid, (2R)-2-Hydroxy-3,3,3-trifluoropropanoic acid, (S)-(-)-3,3,3-Trifluoro-2-hydroxypropanoic acid, I14-39029, I14-39035

Molecular Formula:	C₃H₃F₃O₃	Molecular Weight:	144.049330 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: BVKGUTLIPHZYCX-SFOWXEAESA-N

• 2-Enevalproic Acid

IUPAC Name: (E)-2-propylpent-2-enoic acid | CAS Registry Number: 60218-41-9
Synonyms: 2-En-valproic acid, delta2-Valproic acid, trans-2-en-Vpa, 2-ene-valproate, delta2,3 Vpe, 2-envalproic acid, trans-2-en-Valproate, delta-2(E)-Valproate, E-2-en-Valproic acid, 2-enVPA, 2-Ene-VPA, trans-2-Ene-valproic acid, E-delta(2)-Valproic acid, (E)-2-Ene-valproic acid, 2-Propyl-2-pentenoic acid, (E)-2-en-VPA, trans-2-EN-valproic acid, (E)-2-ene valproic acid, 2-n-Propylpent-2-enoic acid, 2-Pentenoic acid, 2-propyl-

Molecular Formula:	C₈H₁₄O₂	Molecular Weight:	142.195560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: ZKNJEOBYOLUGKJ-FNORWQNLSA-N

• (S)-Tert-Butyl 1-Phenylbut-3-En-2-Ylcarbamate

IUPAC Name: tert-butyl N-(1-phenylbut-3-en-2-yl)carbamate | CAS Registry Number: 107202-43-7
Synonyms: ACMC-20eplb, (S)-tert-Butyl 1-phenylbut-3-en-2-ylcarbamate, AGN-PC-00Q0DI, SureCN1207885, Carbamic acid,N-[(1S)-1-(phenylmethyl)-2-propen-1-yl]-, 1,1-dimethylethyl ester, Carbamic acid, [1-(phenylmethyl)-2-propenyl]-, 1,1-dimethylethyl ester

Molecular Formula:	C₁₅H₂₁NO₂	Molecular Weight:	247.332740 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: WNAHEVXTGAEKIY-UHFFFAOYSA-N

• (S)-2-Bromo-3-phenylpropionic acid

IUPAC Name: (2S)-2-bromo-3-phenylpropanoic acid | CAS Registry Number: 35016-63-8
Synonyms: (S)-2-bromo-3-phenylpropanoic acid, PubChem10725, 00031_FLUKA, CTK4H3416, 3-Phenyl-2(S)-bromopropionic Acid, (S)-alpha-Bromobenzenepropanoic acid, ANW-58306, L-|A-Bromo-|A-phenylpropionic Acid, (L)-2-Bromo-3-phenylpropionic Acid, (2S)-2-bromo-3-phenylpropanoic acid, AKOS015951391, Benzenepropanoic acid, a-bromo-, (aS)-, AK-84532, R761, (2S)-2-bromanyl-3-phenyl-propanoic acid, AB1009596, KB-211196, A822505, |A-Chloro-3-fluorotoluene; 1-Chloromethyl-3-fluorobenzene

Molecular Formula:	C₉H₉BrO₂	Molecular Weight:	229.070560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: WDRSCFNERFONKU-QMMMGPOBSA-N

• 2-Mercaptobutyric acid

IUPAC Name: 2-sulfanylbutanoic acid | CAS Registry Number: 26473-48-3
Synonyms: 2-MERCAPTOBUTYRIC ACID, Butanoic acid, mercapto-, AGN-PC-00BJBQ, Butanoic acid,2-mercapto-, CTK4F7954, AKOS010616564, AG-E-83365, KB-173419, Butyricacid, 2-mercapto- (7CI,8CI);2-Mercaptobutyric acid;a-Mercaptobutyric acid;butanoic acid, 2-mercapto-;Ethyl mercaptoacetic acid;

Molecular Formula:	C₄H₈O₂S	Molecular Weight:	120.170120 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: CFPHMAVQAJGVPV-UHFFFAOYSA-N

• 1,4-D-Gulonolactone

IUPAC Name: (3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one | CAS Registry Number: 6322-07-2
Synonyms: Gulonolactone, D-Gulono gamma-lactone, D-Gulono-1,4-lactone, Gulonic acid, gamma-lactone, D-Gulonic acid gamma-lactone, D-GULONIC GAMMA-LACTONE, 219355_ALDRICH, ZINC00895607, D-(−)-Gulono-1,4-lactone, 3327-64-8

Molecular Formula:	C₆H₁₀O₆	Molecular Weight:	178.140000 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: SXZYCXMUPBBULW-LECHCGJUSA-N

• (S)-(-)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

IUPAC Name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride | CAS Registry Number: 82586-62-7
Synonyms: 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride, 1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid hydrochloride, 6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride, 30740-95-5, 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochoride, PubChem18220, SureCN7221546, CTK3E8039, (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride, MolPort-002-054-157, AA253, ACN-S002400, AKOS015846107, AB26768, AG-C-07376, AG-F-01706, AC-16712, KB-44498, KB-73770, KB-247411

Molecular Formula:	C₁₂H₁₆ClNO₄	Molecular Weight:	273.712740 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: ROWPWZMWICGKBY-UHFFFAOYSA-N

• (S)-(-)-2-Methyl-2-propanesulfinamide

IUPAC Name: 2-methylpropane-2-sulfinamide | CAS Registry Number: 343338-28-3
Synonyms: (s)-2-methylpropane-2-sulfinamide, (S)-(-)-tert-Butanesulfinamide, (S)-(-)-t-Butylsulfinamide, (S)-(-)-tert-Butylsulfinamide, (s)-2-methyl-2-propanesulfinamide, (S)-tert-butanesulfinamide, (R)-tert-Butanesulfinamide, (r)-2-methylpropane-2-sulfinamide, PubChem6057, s-tert-butylsulfinamide, KSC222E9D, (s)-(-)-t-butyl sulfinamide, 513210_ALDRICH, Jsp002696, Ambap146374-27-8, CTK1C2291, (S)-(-)-tert-Butyl sulfinamide, MolPort-002-501-425, (s)-(-)-tert-butyl sulphinamide, ACN-S003974

Molecular Formula:	C₄H₁₁NOS	Molecular Weight:	121.201240 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: CESUXLKAADQNTB-ZETCQYMHSA-N

• (-)-(S)-Equol

IUPAC Name: (3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol | CAS Registry Number: 531-95-3
Synonyms: Equol, 7,4'-dihydroxyisoflavan, CCRIS 9222, EINECS 208-522-2, C15H14O3, CID91469, 4',7-dihydroxy-3,4-dihydroisoflavone, 7-hydroxy-3-(4'-hydroxyphenyl)chroman, (3S)-3-(4-hydroxyphenyl)chroman-7-ol, LS-39394, C14131, (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol, 3,4-Dihydro-3-(4-hydroxyphenyl)-(S)-2H-1-benzopyran-7-ol, 3,4-dihydro-3-(4- hydroxyphenyl)-(S)-2H-1-benzopyran-7-ol

Molecular Formula:	C₁₅H₁₄O₃	Molecular Weight:	242.269860 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: ADFCQWZHKCXPAJ-GFCCVEGCSA-N

• 1,2-Dichloropropane

IUPAC Name: 1,2-dichloropropane | CAS Registry Number: 78-87-5
Synonyms: Propylene chloride, Propylene dichloride, Dwuchloropropan, Dichloropropanes, Nemex, Propane, 1,2-dichloro-, Vidden D, D-d Mixture, DICHLOROPROPANE, 1,2-DICHLOROPROPANE, Caswell No. 324, Propylene Chlor ide, Dwuchloropropan [Polish], alpha,beta-Dichloropropane, Bichlorure de propylene, RCRA waste no. U083, RCRA waste number U083, Dichloropropane, 1,2-, Hydrocarbons, C3, chloro, CCRIS 951

Molecular Formula:	C₃H₆Cl₂	Molecular Weight:	112.985740 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: KNKRKFALVUDBJE-UHFFFAOYSA-N

• 1A,10B-Dihydro-6H-dibenzo[B,F]oxireno[D]azepine-6-carboxamide

Synonyms: Carbamazepine epoxide, Carbamazepine 10,11-epoxide, 10,11-Epoxycarbamazepine, Carbamazepine-10,11-epoxide, Carbamazepine 10,11-oxide, C4206_SIGMA, CID2555, Carbamazepine-10,11-trans-dihydrodiol, BRN 1219988, GP 49-023, LS-61643, C07496, 1a,10b-Dihydro-6H-dibenz(b,f)oxiren(d)azepine-6-carboxamide, 6H-DIBENZ(b,f)OXIREN(d)AZEPINE-6-CARBOXAMIDE, 1a,10b-DIHYDRO-, 1a,10b-Dihydro-6H-dibenzo(b,f)oxireno(d)azepine-6-carboxamide, 6H-Dibenz[b,f]oxireno[d]azepine-6-carboxamide, 1a,10b-dihydro-

Molecular Formula:	C₁₅H₁₂N₂O₂	Molecular Weight:	252.267980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: ZRWWEEVEIOGMMT-UHFFFAOYSA-N

• (R)-(-)-Epichlorohydrin

IUPAC Name: 2-(chloromethyl)oxirane | CAS Registry Number: 51594-55-9
Synonyms: EPICHLOROHYDRIN, Epichlorhydrin, Glycidyl chloride, Epichlorophydrin, 2-(Chloromethyl)oxirane, Chloromethyloxirane, epi-Chlorohydrin, alpha-Epichlorohydrin, Chloropropylene oxide, Chloropropylene, Epichlorhydrine, Epicloridrina, Chloromethyl, Oxirane, (chloromethyl)-, Polidexide, SKEKhG, Epichloorhydrine, Epichlorohydryna, 1-Chloro-2,3-epoxypropane, Glycerol epichlorohydrin

Molecular Formula:	C₃H₅ClO	Molecular Weight:	92.524200 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: BRLQWZUYTZBJKN-UHFFFAOYSA-N