Shanghai Ascen Chemical Co., Ltd.

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Profile: Shanghai Ascen Chemical Co., Ltd. specializes in developing API & key intermediates. Intermediates of APIs include 1-cyano-4,5-dimethoxybenzocyclobutene, 4H-1-benzopyran-4-one, 8-amino-2-(2H-tetrazol-5-yl), meropenem side chain, 5-hydroxymethylthiazole, boc-L-hydroxyproline and 4-thiazoleacetic acid. Chiral intermediates include (4R)-2,2-dimethyl-1,3-dioxolane-4-methanol, (R)-3-quinuclidinol, (S)-3-aminopyrrolidine, Z-L-alaninol and (R)-1-phenethylamine.

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• Almotriptan

IUPAC Name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine | CAS Registry Number: 154323-57-6
Synonyms: Axert, Almogran, Almotriptan malate, Almotriptan (USAN), Spectrum_001884, Spectrum2_000498, Spectrum3_001006, Spectrum4_001134, Spectrum5_001554, BSPBio_002731, KBioGR_001647, KBioSS_002414, SPECTRUM1505204, SPBio_000395, Almotriptan [USAN:INN:BAN], C17H27N3O2S, KBio2_002408, KBio2_004976, KBio2_007544, KBio3_001951

Molecular Formula:	C₁₇H₂₅N₃O₂S	Molecular Weight:	335.464300 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: WKEMJKQOLOHJLZ-UHFFFAOYSA-N

• Avobenzone

IUPAC Name: 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione | CAS Registry Number: 70356-09-1
Synonyms: Photoplex, Capital Soleil, Mixture Name, Anthelios SX, Parsol 1789, Avobenzone [USAN:INN], Avobenzonum [INN-Latin], Spectrum_001715, Avobenzona [INN-Spanish], SpecPlus_000764, Avobenzone (USP/INN), Butyl methoxydibenzoylmethane, Spectrum2_001663, Spectrum3_000990, Spectrum4_001116, Spectrum5_001358, BSPBio_002659, KBioGR_001592, KBioSS_002195, DivK1c_006860

Molecular Formula:	C₂₀H₂₂O₃	Molecular Weight:	310.386880 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: XNEFYCZVKIDDMS-UHFFFAOYSA-N

• Benzenamine, 4-bromo-3,5-difluoro-

IUPAC Name: 4-bromo-3,5-difluoroaniline | CAS Registry Number: 203302-95-8
Synonyms: 4-Bromo-3,5-difluoroaniline, 3,5-difluoro-4-bromoaniline, 4-bromo-3,5-difluoro-phenylamine, benzenamine, 4-bromo-3,5-difluoro-, 4-bromo-3,5-difluorobenzenamine, 4-bromo-3,5-difluoro-Benzenamine, ST50827370, 4-bromo-3,5-difluorophenylamine, BUTTPARK 35\03-50, ZINC02560292, PubChem2219, ACMC-1CHYW, SureCN238421, AC1MC56R, KSC494O8P, 3,5-Difluoro-4-bromoaniline;, CTK3J4787, MolPort-000-151-897, WT061, ANW-24023

Molecular Formula:	C₆H₄BrF₂N	Molecular Weight:	208.003466 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: DKKUSFDAHRASGO-UHFFFAOYSA-N

• Boc-4-oxo-Pro-OMe

IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate | CAS Registry Number: 102195-80-2
Synonyms: Boc-4-Oxo-Pro-OMe, N-Boc-4-oxo-L-proline methyl ester, (S)-1-TERT-BUTYL 2-METHYL 4-OXOPYRROLIDINE-1,2-DICARBOXYLATE, N-Boc-4-oxo-L-prolinemethylester, BOC-4-OXO-L-PROLINE METHYL ESTER, 1-BOC-4-OXO-L-PROLINE METHYL ESTER, (2S)-4-Oxo-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid methyl ester, 1-tert-butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate, tert-Butyl (2S)-2-(Methoxycarbonyl)-4-oxopyrrolidine-1-carboxylate, 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-, (2S)-1-Boc-4-oxo-prolineMethylEster, (2S)-1-Boc-4-oxo-proline Methyl Ester, (2S)-4-Oxopyrrolidine-1,2-dicarboxylate, AmbotzBAA1458, SureCN719488, BOC-PRO(4-KETO)-OME, BOC-L-PRO(4-OXO)-OME, BOC-L-PRO(4-KETO)-OME, CTK3J1701, (2S)-4-Oxo-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester

Molecular Formula:	C₁₁H₁₇NO₅	Molecular Weight:	243.256380 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: UPBHYYJZVWZCOZ-QMMMGPOBSA-N

• Clopidogrel Bisulfate

IUPAC Name: methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate; sulfuric acid | CAS Registry Number: 120202-66-6
Synonyms: Plavix, Iscover, Clopidogrel bisulfate, Isocover, Isocover (TN), Clopidogrel hemisulfate, Plavix (TN), Clopidogrel hydrogen sulfate, CLOPIDOGREL SULFATE, Clopidogrel hydrogensulfate, Clopidogrel Bisulfate [USAN], Clopidogrel sulfate (JAN), Clopidogrel bisulfate (USAN), SPECTRUM1503710, C16H16ClNO2S.H2O4S, SR 25990C, CID115366, PM-103, SR-25990C, DV-7314

Molecular Formula:	C₁₆H₁₈ClNO₆S₂	Molecular Weight:	419.900220 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: FDEODCTUSIWGLK-RSAXXLAASA-N

• Clopidogrel Hydrobromide

IUPAC Name: methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate | CAS Registry Number: 113665-84-2
Synonyms: clopidogrel, Plavix, (+)-Clopidogrel, Clopidogrel (TN), Clopidogrel (INN), Plavix (TN), Spectrum_000105, Clopidogrel [BAN:INN], Clopidogrel [INN:BAN], Spectrum2_000512, Spectrum3_001606, Spectrum4_000175, CLOPIDOGREL SULFATE, C16H16ClNO2S, BSPBio_003211, KBioGR_000689, KBioSS_000545, MLS001165708, MLS001195633, MLS001304711

Molecular Formula:	C₁₆H₁₆ClNO₂S	Molecular Weight:	321.821740 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N

• Furagin

IUPAC Name: 1-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]imidazolidine-2,4-dione | CAS Registry Number: 1672-88-4
Synonyms: Furazidine, Furazidin, Solafur, FURAGIN, CCRIS 1199, C10H8N4O5, NF 416, BRN 0307076, F-35, LS-76263, 1-((3-(5-Nitro-2-furyl)allylidene)amino)hydantoin, 1-((3-(5-Nitro-2-furyl)allylidene)amino)-hydantoin, 4-24-00-01048 (Beilstein Handbook Reference), Hydantoin, 1-((3-(5-nitro-2-furyl)allylidene)amino)-, 1-(3-(5-Nitro-2-furyl)-N-2-propenylidine)amino-hydantoin, 2,4-Imidazolidinedione, 1-((3-(5-nitro-2-furanyl)-2-propenylidene)amino)-, 2,4-Imidazolidinedione, 1-((3-(5-nitro-2-furanyl)-2-propenylidene)amino)- (9CI)

Molecular Formula:	C₁₀H₈N₄O₅	Molecular Weight:	264.194320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: DECBQELQORZLLP-UAIOPKHMSA-N

• H-His-Pro-Nh2 2 Hbr

IUPAC Name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide;dihydrobromide | CAS Registry Number: 59760-04-2
Synonyms: L-Histidyl-L-prolinamide dihydrobromide, SureCN7325613, CTK1G8896, AG-G-13272, KB-02581, H-HIS-PRO-NH2 2 HBR;(L)-histidine-(L)-prolineamide dihydrobromide;H-His-Pro-NH2 A'A inverted exclamation markA'A currency 2 HBr;

Molecular Formula:	C₁₁H₁₉Br₂N₅O₂	Molecular Weight:	413.108860 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: VEUXRROWTMGTCK-CDEWPDHBSA-N

• Isosulfan Blue

IUPAC Name: sodium 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate | CAS Registry Number: 68238-36-8
Synonyms: Sulfanblau, Disulphin Blau, Patentblau V, Sulphan Blue, Iso-sulfan blue, Patent blau V, ISOSULFAN BLUE, LYMPHAZURIN, Lymphazurin (TN), Isosulfan blue (USAN), Isosulfan blue [USAN], UNII-39N9K8S2A4, Sulphan blue 2,5-disulfophenyl isomer, CID50108, CI 42045, C.I. 42045, LS-186487, D04634, P 1888, P 4125

Molecular Formula:	C₂₇H₃₁N₂NaO₆S₂	Molecular Weight:	566.664610 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	7

InChIKey: NLUFDZBOHMOBOE-UHFFFAOYSA-M

• L-Alaninamide

IUPAC Name: (2S)-2-aminopropanamide | CAS Registry Number: 7324-05-2
Synonyms: L-alaninamide, (2S)-2-aminopropanamide, Alanine amide, AG-G-89420, Alaninamide, AG-F-22115, Alaninamide, L-, (S)-2-aminopropanamide, (2S)-2-azanylpropanamide, UNII-GOD06L4T27, AC1L9H59, AC1Q29H9, STOCK6S-90300, CHEBI:21217, CTK5D7655, Propanamide, 2-amino-, (S)-, Propanamide, 2-amino-,(2S)-, MolPort-002-470-879, (S)-(+/-)-2-Aminopropanamide, BBL011232

Molecular Formula:	C₃H₈N₂O	Molecular Weight:	88.108420 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: HQMLIDZJXVVKCW-REOHCLBHSA-N

• L-Hydroxyproline

IUPAC Name: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid | CAS Registry Number: 51-35-4
Synonyms: hydroxyproline, Hypro, Oxaceprol, L-4-hydroxyproline, hydroxy-L-proline, 4-hydroxyproline, trans-4-Hydroxy-L-proline, Ls-Hydroxyproline, 4-Hydroxy-L-proline, Hydroxyproline,(l), trans-Hydroxyproline, 4-L-Hydroxyproline, trans-4-Hydroxyproline, Hydroxyproline (VAN), Proline, 4-hydroxy-, trans-L-Hydroxyproline, .delta.-Hydroxyproline, L-Proline, 4-hydroxy-, L-threo-4-hydroxyproline, Proline, 4-hydroxy-, L-

Molecular Formula:	C₅H₉NO₃	Molecular Weight:	131.129860 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N

• Maleimide

IUPAC Name: pyrrole-2,5-dione | CAS Registry Number: 541-59-3
Synonyms: MALEIMIDE, Maleinimide, 2,5-Pyrroledione, Maleic imide, 1H-Pyrrole-2,5-dione, Pyrrole-2,5-dione, 3-Pyrroline-2,5-dione, WLN: T5VMVJ, CCRIS 3408, Maleimide-Related Compound 1, MLS001335859, MLS001335860, maleimide, silver (+1) salt, 129585_ALDRICH, 63171_FLUKA, CHEBI:16072, EINECS 208-787-4, NSC 13684, CID10935, NSC13684

Molecular Formula:	C₄H₃NO₂	Molecular Weight:	97.072120 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N

• Methyl thiazole-5-carboxylate

IUPAC Name: methyl 1,3-thiazole-5-carboxylate | CAS Registry Number: 14527-44-7
Synonyms: NSC321257, CID331117, ZINC01572715, M2158G1

Molecular Formula:	C₅H₅NO₂S	Molecular Weight:	143.163700 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: XDIBWBYTRTUUBJ-UHFFFAOYSA-N

• N-[(Phenylmethoxy)acetyl]-L-phenylalanine

IUPAC Name: (2S)-3-phenyl-2-[(2-phenylmethoxyacetyl)amino]propanoic acid | CAS Registry Number: 114457-96-4
Synonyms: SCHEMBL9417473, QEVKGLJYWRSXEB-INIZCTEOSA-N, 457P964

Molecular Formula:	C₁₈H₁₉NO₄	Molecular Weight:	313.353 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: QEVKGLJYWRSXEB-INIZCTEOSA-N

• N-4-Boc-aminocyclohexanone

IUPAC Name: tert-butyl N-(4-oxocyclohexyl)carbamate | CAS Registry Number: 179321-49-4
Synonyms: 4-Boc-aminocyclohexanone, 4-N-Boc-Aminocyclohexanone, ZINC01433125, CID1512535, TL80073463

Molecular Formula:	C₁₁H₁₉NO₃	Molecular Weight:	213.273460 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: WYVFPGFWUKBXPZ-UHFFFAOYSA-N

• N-Boc-3-Amino-2-Benzylpropionic Acid

IUPAC Name: 2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | CAS Registry Number: 26250-90-8
Synonyms: 2-benzyl-3-((tert-butoxycarbonyl)amino)propanoic acid, N-Boc-3-amino-2-benzylpropionic acid, 3-amino-2-benzylpropanoic acid, n-boc protected, 2-benzyl-3-tert-butoxycarbonylamino-propionic acid, 2-(tert-butoxycarbonylamino-methyl)-3-phenyl-propionic acid, 2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid, PubChem22556, TMUX10, SureCN1186455, CTK7I4479, MolPort-000-164-888, ANW-57070, OR2225, AKOS015996822, AG-A-33029, AK-77358, KB-105390, KB-228420, (r,s)-boc-3-amino-2-benzyl-propionic acid, AM20080562

Molecular Formula:	C₁₅H₂₁NO₄	Molecular Weight:	279.331540 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: ZYCITKXROAFBAR-UHFFFAOYSA-N

• N-t-Boc-4-oxo-L-proline

IUPAC Name: (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopyrrolidine-2-carboxylic acid | CAS Registry Number: 84348-37-8
Synonyms: N-Boc-4-oxo-L-proline, N-t-boc-4-oxo-L-proline, SBB067204, AG-H-36948, (S)-1-(Tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid, (2S)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-oxo-2-pyrrolidinecarboxylic acid, (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxidanylidene-pyrrolidine-2-carboxylic acid, Boc-L-Pro(4-oxo), PubChem18727, SureCN204965, KSC496K0R, (2S)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid, 681202_ALDRICH, CTK3J6508, MolPort-000-002-200, ACT02238, ANW-37761, FC1252, N-tert-butoxycabonyl-4-oxo-L-proline, AKOS015836547

Molecular Formula:	C₁₀H₁₅NO₅	Molecular Weight:	229.229800 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: CKYGSXRXTIKGAJ-ZETCQYMHSA-N

• Pemirolast Potassium

IUPAC Name: potassium 9-methyl-3-(2,3,4-triaza-5-azanida-1-yl)pyrido[1,2-a]pyrimidin-4-one | CAS Registry Number: 100299-08-9
Synonyms: Pemilaston, Alamast, Alegysal, Pemilaston (TN), Alegysal (TN), PEMIROLAST POTASSIUM, Alamast (TN), Pemirolast potassium salt, TBX, Pemirolast Potassium, CCRIS 3562, Pemirolast potassium [USAN:JAN], C10H9N6O.K, BMY 26517, Pemirolast potassium (JAN/USAN), TWT-8152, BMY-26517, DE-068, LS-134189, D01088, TBX

Molecular Formula:	C₁₀H₇KN₆O	Molecular Weight:	266.300480 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: NMMVKSMGBDRONO-UHFFFAOYSA-N

• Piperazin-2-one

IUPAC Name: piperazin-2-one | CAS Registry Number: 5625-67-2
Synonyms: 2-Piperazinone, 2-Oxopiperazine, 641065_ALDRICH, ARONIS020139, TPC-A001, NSC27441, CID231360, SBB000034, TL8007328

Molecular Formula:	C₄H₈N₂O	Molecular Weight:	100.119120 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: IWELDVXSEVIIGI-UHFFFAOYSA-N

• Protirelin

IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide | CAS Registry Number: 24305-27-9
Synonyms: protirelin, Thyroliberin, Relefact TRH, pGlu-His-Pro amide, Relefact TRH (TN), Thyrotropin releasing hormone, Thyrotropic-releasing factor, Thyrotropin-releasing factor, Thyrotropic releasing hormone, 5-oxoprolylhistidylprolinamide, P1319_SIGMA, Protirelin (JP15/USAN/INN), CHEBI:35940, prolinamide, 5-oxoprolylhistidyl-, CID638678, PR 546, PR-546, ZINC04096261, 5-Oxo-L-prolyl-L-histidyl-L-prolinamide, L-Pyroglutamyl-L-histidyl-L-prolinamide

Molecular Formula:	C₁₆H₂₂N₆O₄	Molecular Weight:	362.383680 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: XNSAINXGIQZQOO-SRVKXCTJSA-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-Glycerol Acetonide

IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methanol | CAS Registry Number: 14347-78-5
Synonyms: Solketal, Glycerolacetone, Dioxolan, Acetone glycerol, Glycerol dimethylketal, Isopropylidene glycerol, Glycerol acetonide, DIOXOLANE, D-Acetone glycerol, Acetone monoglycerol ketal, Ambap651, Glycerinisopropylidene ether, 1,2-Isopropylideneglycerin, 1,2-Isopropylideneglycerol, 2,3-Isopropylideneglycerol, Glycerol acetonide (VAN), 1,2-O-Isopropylideneglycerol, 1,2-O,O-Isopropylideneglycerin, Glycerol, 1,2-O-isopropylidene, 2,3-(Isopropylidenedioxy)propanol

Molecular Formula:	C₆H₁₂O₃	Molecular Weight:	132.157680 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: RNVYQYLELCKWAN-UHFFFAOYSA-N

• S(-)-3-Hydroxy-Y-Butyrolactone

IUPAC Name: (5S)-5-hydroxyoxolan-2-one | CAS Registry Number: 7331-52-4
Synonyms: ZINC04262540, CID2733691

Molecular Formula:	C₄H₆O₃	Molecular Weight:	102.088640 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: FYNVARJNCVQAAI-VKHMYHEASA-N

• Spirapril

IUPAC Name: 8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid | CAS Registry Number: 83647-97-6
Synonyms: Espirapril, Spiraprilum, Renormax, Spiraprilum [Latin], Espirapril [Spanish], Spirapril [INN:BAN], UNII-96U2K78I3V, Sch 33844, CID91736, BRN 4277924, 1,4-Dithia-7-azaspiro(4,4)nonane-8-carboxylic acid, 7-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-, (8S-(7(R*(R*)),8R*))-

Molecular Formula:	C₂₂H₃₀N₂O₅S₂	Molecular Weight:	466.614000 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: HRWCVUIFMSZDJS-NXYGQSRBSA-N

• Taltirelin

IUPAC Name: (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide | CAS Registry Number: 103300-74-9
Synonyms: Ceredist, Taltirelin hydrate, C17H23N7O5.H2O, TA 0910, TA-0910, NCGC00181033-01, LS-118853, LS-187218, (1-methyl-4,5-dihydroorotyl)-histidyl-prolinamide, (-)-N-(((S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-L-prolinamide, L-Prolinamide, N-(((4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-, (S)-, L-Prolinamide, N-((hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-L-histidyl-,(S)-, hydrate (1:4)

Molecular Formula:	C₁₇H₂₃N₇O₅	Molecular Weight:	405.408420 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	7

InChIKey: LQZAIAZUDWIVPM-SRVKXCTJSA-N

• tert-Butyl 1,4-diazepane-1-carboxylate

IUPAC Name: tert-butyl 1,4-diazepane-1-carboxylate | CAS Registry Number: 112275-50-0
Synonyms: 1-Boc-homopiperazine, 1-Boc-1,4-diazepane, 511382_ALDRICH, 1-Boc-hexahydro-1,4-diazepine, ALBB-006930, N-(tert-Butoxycarbonyl)homopiperazine, tert-Butyl homopiperazine-1-carboxylate, tert-butyl 1,4-diazepane-1-carboxylate, AW 00210, FS000063, TL8000358

Molecular Formula:	C₁₀H₂₀N₂O₂	Molecular Weight:	200.278000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: WDPWEXWMQDRXAL-UHFFFAOYSA-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

• 2-Fluoro-6-nitrotoluene

IUPAC Name: 1-fluoro-2-methyl-3-nitrobenzene | CAS Registry Number: 769-10-8
Synonyms: 247685_ALDRICH, NSC10333, EINECS 212-203-3, ZINC01706175, Benzene, 1-fluoro-2-methyl-3-nitro-, SL-02937, TL8005282

Molecular Formula:	C₇H₆FNO₂	Molecular Weight:	155.126443 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: GXPIVRKDWZKIKZ-UHFFFAOYSA-N

• (S)-(-)-3-Pyrrolidinol

IUPAC Name: (3S)-pyrrolidin-1-ium-3-ol | CAS Registry Number: 100243-39-8
Synonyms: ZINC01574930, ZINC02140994, CID7003742

Molecular Formula:	C₄H₁₀NO+	Molecular Weight:	88.128300 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	1

InChIKey: JHHZLHWJQPUNKB-BYPYZUCNSA-O

• 1-Boc-3-pyrrolidinone

IUPAC Name: tert-butyl 3-oxopyrrolidine-1-carboxylate | CAS Registry Number: 101385-93-7
Synonyms: N-Boc-3-pyrrolidinone, N-Boc-3-pyrrolidinol, 637564_ALDRICH, AIDS071255, AIDS-071255, ZINC04202590, tert-Butyl 3-oxopyrrolidinecarboxylate, N-(tert-Butoxycarbonyl)-3-pyrrolidinone, TL806112

Molecular Formula:	C₉H₁₅NO₃	Molecular Weight:	185.220300 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: JSOMVCDXPUXKIC-UHFFFAOYSA-N

• 2-Chloro-5-nitropyrimidine

IUPAC Name: 2-chloro-5-nitropyrimidine | CAS Registry Number: 10320-42-0
Synonyms: Ambap4214, 2-Chloro-5-nitropyrimidin, Pyrimidine, 2-chloro-5-nitro-, NSC528724, CID82544, EINECS 233-703-8, TL8000144

Molecular Formula:	C₄H₂ClN₃O₂	Molecular Weight:	159.530580 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: OFCBNMYNAHUDGE-UHFFFAOYSA-N

• 5-Hydroxymethyl Thiazole

IUPAC Name: 1,3-thiazol-5-ylmethanol | CAS Registry Number: 38585-74-9
Synonyms: 5-Thiazolemethanol, 5-Hydroxymethylthiazole, Ambap2763, ZINC02527712, CID2763216, T2166M500, TL8002812

Molecular Formula:	C₄H₅NOS	Molecular Weight:	115.153600 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: WKBQQWDVVHGWDB-UHFFFAOYSA-N

• 6-Bromoquinoline

IUPAC Name: 6-bromoquinoline | CAS Registry Number: 5332-25-2
Synonyms: Quinoline, 6-bromo-, NSC3996, ZERO/000597, CID79243, NSC 3996, EINECS 226-238-7, ZINC00078186, TL8000034, EU-0018623, InChI=1/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6

Molecular Formula:	C₉H₆BrN	Molecular Weight:	208.054640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: IFIHYLCUKYCKRH-UHFFFAOYSA-N

• (R)(+) Alpha Methylbenzyl Amine

IUPAC Name: (1R)-1-phenylethanamine | CAS Registry Number: 3886-69-9
Synonyms: 1-Phenylethanamine, D-alpha-Methylbenzylamine, (1R)-1-phenylethanamine, (R)-()-1-Phenylethylamine, 115541_ALDRICH, (R)-()-alpha-Methylbenzylamine, 77879_FLUKA, 77880_FLUKA, CHEBI:35322, Benzenemethanamine, alpha-methyl-, (R)-alpha-Methylbenzenemethanamine, (alphaR)-alpha-methylbenzenemethanamine, SL-00443, InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H, 98-84-0

Molecular Formula:	C₈H₁₁N	Molecular Weight:	121.179640 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: RQEUFEKYXDPUSK-SSDOTTSWSA-N

• (S)(-) Alpha Methyl Benzyl Amine

IUPAC Name: (1S)-1-phenylethanamine | CAS Registry Number: 2627-86-3
Synonyms: L-alpha-Methylbenzylamine, (-)-alpha-Phenethylamine, (1S)-1-phenylethanamine, L-(-)-1-Phenylethylamine, ALPHA-METHYLBENZYLAMINE, L(-)-alpha-Methylbenzylamine, L-(-)-alpha-Phenylethylamine, (S)-alpha-Methylbenzenemethanamine, 115568_ALDRICH, 77869_FLUKA, 77870_FLUKA, CHEBI:35321, (S)-(-)-alpha-Methylbenzylamine, EINECS 220-098-0, (alphaS)-alpha-methylbenzenemethanamine, (S)-(−)-1-Phenylethylamine, SL-00444, (S)-(−)-alpha-Methylbenzylamine, Benzenemethanamine, alpha-methyl-, (alphaS)-, 137577-63-0

Molecular Formula:	C₈H₁₁N	Molecular Weight:	121.179640 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: RQEUFEKYXDPUSK-ZETCQYMHSA-N

• 3-(Trifluormethyl) Phenylacetone

IUPAC Name: 1-[3-(trifluoromethyl)phenyl]propan-2-one | CAS Registry Number: 21906-39-8
Synonyms: 3-(Trifluoromethyl)phenylacetone, 193798_ALDRICH, EINECS 244-652-6, 3-TRIFLUOROMETHYLPHENYLACETONE, ZINC00056508, 2-Propanone, 1-[3-(trifluoromethyl)phenyl]-, ST5308349, 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone, 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)-2-propanone, 2-Propanone, 1-(.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-

Molecular Formula:	C₁₀H₉F₃O	Molecular Weight:	202.173070 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N

• 2,4-dichloro-5-nitropyrimidine

IUPAC Name: 2,4-dichloro-5-nitropyrimidine | CAS Registry Number: 49845-33-2
Synonyms: nchembio826-comp4, Ambap3662, 2,4-Dichloro-5-nitropyrimidine, 658340_ALDRICH, 3-Nitro-2,4-dichloropyrimidine, 2,4-Dichloro-5-nitro-pyrimidine, ZINC02023569, CID521266, Pyrimidine, 2,4-dichloro-5-nitro-, TL806384, AC-907/25004262

Molecular Formula:	C₄HCl₂N₃O₂	Molecular Weight:	193.975640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: INUSQTPGSHFGHM-UHFFFAOYSA-N

• (2S,4S)-2-(Dimethylaminocarbonyl)-4-Mercapto-1-(P-Nitrobenzyloxycarbonyl)-1-Pyrrolidine

IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate | CAS Registry Number: 96034-64-9
Synonyms: Side chain for meropenem, 2-Dimethylcarbamoyl-4-mercapto-pyrr, (2S,4S)-2-(DIMETHYLAMINOCARBONYL)-4-MERCAPTO-1-(P-NITROBENZYLOXYCARBONYL)-1-PYRROLIDINE, (2S,4S)-4-Nitrobenzyl 2-(Dimethylcarbamoyl)-4-Mercaptopyrrolidine-1-Carboxylate, (2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(4'-nitrobenzyloxycarbonyl)-1-pyrrolidine, (2S,4S)-2-(DIMETHYLAMINOCARBONYL)-4-MERCAPTO-1-(P-NITROBENZYLOXYCARBONYL)PYRROLIDINE, enzyl ester, CTK3J2821, (4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanyl-pyrrolidine-1-carboxylate, MolPort-003-987-485, olidine-1-carboxylic acid 4-nitro-b, ZINC16696702, AKOS015919512, AB43484, AC-5311, BD23261, RL06078, AK-49162, BR-49162, I741

Molecular Formula:	C₁₅H₁₉N₃O₅S	Molecular Weight:	353.393460 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: VGLBNJWGUYQZHD-STQMWFEESA-N

• 2-Methylbenzimidazole

IUPAC Name: 2-methyl-1H-benzimidazole | CAS Registry Number: 615-15-6
Synonyms: Benzimidazole, 2-methyl-, Methylbenzimidazole, 2-METHYLBENZIMIDAZOLE, 1H-Benzimidazole, 2-methyl-, Methyl-2-benzimidazole, 2-Methyl-1H-benzimidazole, 1H-Benzimidazole, methyl-, Acetamidine, N-N'-o-phenylene-, M29800_ALDRICH, 2-methyl-1H-benzo[d]imidazole, NSC 6500, 65840_FLUKA, EINECS 210-411-9, WLN: T56 BM DNJ C1, NSC6500, BRN 0112264, ZINC00164607, AI3-51528, LS-33044, ST5136079

Molecular Formula:	C₈H₈N₂	Molecular Weight:	132.162520 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: LDZYRENCLPUXAX-UHFFFAOYSA-N

• (4R,5S)-4-Methyl-5-phenyl-2-oxazolidinone

IUPAC Name: 4-methyl-5-phenyl-1,3-oxazolidin-2-one | CAS Registry Number: 77943-39-6
Synonyms: Meph-2-oxazolidinone, NCIOpen2_000611, CBiol_000537, 4-Methyl-5-phenyl-1,3-oxazolidin-2-one, NSC69199, CID250174, ICCB3_000185, ZINC00389617, 2-Oxazolidinone, 4-methyl-5-phenyl-, Oxazolid-2-one, 4-methyl-5-phenyl-, 2-Oxazolidinone, 4-methyl-5-phenyl-, cis-, (4R,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone, 4-Methyl-5-phenyl-2-oxazolidinone (4R-cis)-, 2-Oxazolidinone, 4-methyl-5-phenyl-, (4R-cis)-, 54418-69-8

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

InChIKey: PPIBJOQGAJBQDF-UHFFFAOYSA-N

• (S)-3-Aminopyrrolidine

IUPAC Name: (3S)-pyrrolidin-3-amine | CAS Registry Number: 128345-57-3
Synonyms: (3S)-(-)-3-Aminopyrrolidine, (S)-pyrrolidin-3-amine, (S)-(-)-3-Aminopyrrolidine, AG-D-58481, PubChem5729, (3S)-3-Aminopyrrolidine, (3S)-pyrrolidin-3-amine, SureCN336177, 3-Pyrrolidinamine,(3S)-, AC1LU30H, 540803_ALDRICH, CTK4B5913, MolPort-000-000-473, ANW-19062, AKOS006238850, AKOS015854202, AK109063, KB-01633, FT-0081989, A44020

Molecular Formula:	C₄H₁₀N₂	Molecular Weight:	86.135600 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: NGXSWUFDCSEIOO-BYPYZUCNSA-N

• 6-Trifluoromethylindole

IUPAC Name: 6-(trifluoromethyl)-1H-indole | CAS Registry Number: 13544-43-9
Synonyms: 6-(Trifluoromethyl)indole, 6-(trifluoromethyl)-1H-indole, 6-Trifluoromethyl-1H-indole, 1H-Indole, 6-(trifluoromethyl)-, ST50408288, ZINC02564310, PubChem1713, AC1MCRRZ, ACMC-1BSCM, 6-Trifluoromethylindole,, SureCN45243, KSC910G4N, RARECHEM AH BS 0129, CTK8B0346, MolPort-000-006-386, ACT02560, ANW-19845, RW1246, SBB090260, WTI-10687

Molecular Formula:	C₉H₆F₃N	Molecular Weight:	185.145850 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: BPYBYPREOVLFED-UHFFFAOYSA-N

• 2-Trifluoromethylpropiophenone

IUPAC Name: 1-[2-(trifluoromethyl)phenyl]propan-1-one | CAS Registry Number: 16185-96-9
Synonyms: o-Trifluoromethylpropiophenone, 2'-(Trifluoromethyl)propiophenone, 538760_ALDRICH, 2-(Trifluoromethyl)propiophenone, JRD-0682, ZINC00157123, 1-[2-(Trifluoromethyl)phenyl]-1-propanone, ST5320171

Molecular Formula:	C₁₀H₉F₃O	Molecular Weight:	202.173070 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: PUSBIOFSWWHNDD-UHFFFAOYSA-N

• 3-(4-Bromophenyl)propionic acid

IUPAC Name: 3-(4-bromophenyl)propanoic acid | CAS Registry Number: 1643-30-7
Synonyms: 3-(4-bromophenyl)propanoic acid, 3-(4-bromophenyl)propanoicacid, 3-(4-bromo-phenyl)-propionic acid, SBB017617, AG-E-14151, PubChem19769, SureCN5455, AC1MC3PA, ACMC-1C0VM, 4-Bromophenylpropionic Acid, KSC494I3B, 595438_ALDRICH, benzenepropanoic acid, 4-bromo-, CHEMBL1829799, CTK3J4430, MolPort-000-152-357, 3-(4-bromophenyl) propionic acid, HMS1739G14, ACN-C000966, ACN-S004294

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

InChIKey: NCSTWHYWOVZDOC-UHFFFAOYSA-N

• 2-(Trifluoromethoxy)nitrobenzene

IUPAC Name: 1-nitro-2-(trifluoromethoxy)benzene | CAS Registry Number: 1644-88-8
Synonyms: 2-(trifluoromethoxy)nitrobenzene, 1-nitro-2-(trifluoromethoxy)benzene, O-nitrotrifluoromethoxybenzene, 2-Nitrophenyl trifluoromethyl ether, SBB063444, Benzene, 1-nitro-2-(trifluoromethoxy)-, PubChem4623, SureCN6112961, ACMC-1C0S3, KSC497G9H, CTK3J7393, MolPort-001-772-755, ACT12670, ANW-22103, ZINC16158139, AKOS005145715, AG-E-14271, AS01591, PF10309, RP26297

Molecular Formula:	C₇H₄F₃NO₃	Molecular Weight:	207.106770 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: YTWBYJAWWKTPOV-UHFFFAOYSA-N

• 4-Bromo-3,5-difluoroaniline

IUPAC Name: 2-bromo-1,3-difluoro-5-methoxybenzene | CAS Registry Number: 202865-61-0
Synonyms: ZINC02512506, CID2724984, ST5408584

Molecular Formula:	C₇H₅BrF₂O	Molecular Weight:	223.014806 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: GEJMNTXYFBBTFH-UHFFFAOYSA-N

• 2-Bromo-6-fluorophenol

IUPAC Name: 2-bromo-6-fluorophenol | CAS Registry Number: 2040-89-3
Synonyms: 2-BROMO-6-FLUOROPHENOL, 2-Fluoro-6-bromophenol, Phenol, 2-bromo-6-fluoro-, AG-E-49595, ZINC02510737, PubChem1487, ACMC-209f9w, AC1MCV70, Phenol,2-bromo-6-fluoro-, SureCN1423679, KSC544C4N, CTK4E4146, MolPort-001-771-574, ACT00603, ANW-24066, SBB091218, AKOS005145602, AC-3754, AS00388, QC-7937

Molecular Formula:	C₆H₄BrFO	Molecular Weight:	190.997763 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: DNFDDDWPODPCHU-UHFFFAOYSA-N

• 3-Bromo-4-fluorophenol

IUPAC Name: 3-bromo-4-fluorophenol | CAS Registry Number: 27407-11-0
Synonyms: 3-Bromo-4-Fluorophenol, AG-E-87351, ZINC02580752, PubChem1486, ACMC-1CMHA, AC1MD4EK, SureCN189322, KSC201S9B, 3-bromanyl-4-fluoranyl-phenol, CTK1A1990, MolPort-001-771-122, ACN-S003416, ACT00228, ANW-26190, CL8474, SBB091217, WT2176, AKOS006230023, AC-3757, AS00390

Molecular Formula:	C₆H₄BrFO	Molecular Weight:	190.997763 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: QWTULQLVGNZMLF-UHFFFAOYSA-N

• 4-Fluorophthalic Acid

IUPAC Name: 4-fluorophthalic acid | CAS Registry Number: 320-97-8
Synonyms: 3-Fluorophthalic acid, Ambap4235, 4-FLUOROPHTHALIC ACID, NSC20683, EINECS 216-433-5, NSC 402999, 1,2-Benzenedicarboxylic acid, 4-fluoro-, TL8007335, 1583-67-1, InChI=1/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13

Molecular Formula:	C₈H₅FO₄	Molecular Weight:	184.121303 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: OMCXTFVBNCFZMY-UHFFFAOYSA-N

• 2-Nitro-4-(trifluoromethyl)phenol

IUPAC Name: 2-nitro-4-(trifluoromethyl)phenol | CAS Registry Number: 400-99-7
Synonyms: 238759_ALDRICH, EINECS 206-927-9, Phenol, 2-nitro-4-(trifluoromethyl)-, BRN 2215510, 4-TRIFLUOROMETHYL-2-NITROPHENOL, 2-Nitro-alpha,alpha,alpha-trifluoro-p-cresol, LS-55430, p-Cresol, 2-nitro-alpha,alpha,alpha-trifluoro-, ST5319952, 4-06-00-02150 (Beilstein Handbook Reference)

Molecular Formula:	C₇H₄F₃NO₃	Molecular Weight:	207.106770 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: XZEDEVRSUANQEM-UHFFFAOYSA-N