Molcan Corporation

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Profile: Molcan Corporation specializes in the production of active pharmaceutical ingredients, intermediates and metabolites. Our products everolimus and pimecrolimus are pharmaceutical ingredients. The atorvastatin and pitavastatin are pharmaceutical metabolites. The androstadienone and estratetraenol are pheromone ingredients.

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• Mycophenolic acid

IUPAC Name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid | CAS Registry Number: 24280-93-1
Synonyms: mycophenolic acid, Melbex, Myfortic, Mycophenolsaeure, Mycophenoic acid, Lilly-68618, Myfortic (TN), Prestwick_817, Lilly 68618, Tocris-1505, 1jr1, Prestwick2_000556, Prestwick3_000556, Spectrum5_001654, CCRIS 5565, Mycophenolic Acid (MPA), Micofenolico acido [Spanish], UPCMLD-DP028, BSPBio_000631, BSPBio_002534

Molecular Formula:	C₁₇H₂₀O₆	Molecular Weight:	320.337100 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: HPNSFSBZBAHARI-RUDMXATFSA-N

• N-Ethyl-N-3-((3-dimethylamino-1-oxo-2-propenyl)phenyl)acetamide

IUPAC Name: N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylacetamide | CAS Registry Number: 96605-66-2
Synonyms: N-[3-(3-DIMETHYLAMINO-1-OXO-2-PROPENYL)PHENYL]-N-ETHYLACETAMIDE, SureCN899889, N-(3-(3-(Dimethylamino)acryloyl)phenyl)-N-ethylacetamide, ANW-44780, KB-79167, N-[3-(3-Dimethylamino-1-oxo-2-propenyl) phenyl]-N-ethyl acetamide

Molecular Formula:	C₁₅H₂₀N₂O₂	Molecular Weight:	260.331500 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: UXWJJVRASIHSQS-UHFFFAOYSA-N

• N-Formyl-L-Leucine

IUPAC Name: 2-formamido-4-methylpentanoic acid | CAS Registry Number: 6113-61-7
Synonyms: N-Formylleucine, N-Formyl-DL-leucine, N-Formyl-L-leucine, DL-Leucine, N-formyl-, L-Leucine, N-formyl-, MolPort-003-987-003, NSC334321, EINECS 228-080-4, CID100119, TL8003876, I14-2224, 5338-45-4

Molecular Formula:	C₇H₁₃NO₃	Molecular Weight:	159.183020 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: HFBHOAHFRNLZGN-UHFFFAOYSA-N

• N-Methylparoxetine

IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine | CAS Registry Number: 110429-36-2
Synonyms: UNII-3X658583PO, trans-(-)-4-(4'-FLUORO PHENYL)-3-[[3,4-(METHYLENEDIOXY)- PHENOXY]-METHYL]-N-METHYLPIPERIDINE, N-Methyl Paroxetine, PubChem15206, MLS001424004, Paroxetine Related Compound F, (3S,4R)-N-Methylparoxetine, CHEMBL322363, HMS2051I12, AKOS015851047, AKOS015889696, 3X658583PO, CCG-100867, NC00117, AC-18943, CPD000469181, SAM001246633, SMR000469181, AB1004560, TL8000322

Molecular Formula:	C₂₀H₂₂FNO₃	Molecular Weight:	343.391983 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: MOJZPKOBKCXNKG-YJBOKZPZSA-N

• Nifuratel

IUPAC Name: 5-(methylsulfanylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one | CAS Registry Number: 4936-47-4
Synonyms: Macmiror, Macmiror (TN), Nifuratel (USAN), NIFURATEL, D01050

Molecular Formula:	C₁₀H₁₁N₃O₅S	Molecular Weight:	285.276440 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: SRQKTCXJCCHINN-NYYWCZLTSA-N

• Nitroxoline

IUPAC Name: 5-nitroquinolin-8-ol | CAS Registry Number: 4008-48-4
Synonyms: NITROXOLINE, Nitroxolin, Noxibiol, Nibiol, Noxin, 5-Nitroxine, 5-Nitroks, Galinok, Isinok, Nicene Forte, 5-Nitrox, 5-Nitro-8-quinolinol, Uro-Coli, 8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, Nitroxoline (TN), 8-Quinolinol, 5-nitro-, 5-Nitro-8-oxychinoline, 5-Nitro-8-oxyquinoline, 5NOK

Molecular Formula:	C₉H₆N₂O₃	Molecular Weight:	190.155540 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: RJIWZDNTCBHXAL-UHFFFAOYSA-N

• Nizatidine

IUPAC Name: (E)-1-N-[2-[[2-(dimethylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine | CAS Registry Number: 76963-41-2
Synonyms: nizatidine, Acinon, Axid, Zanizal, Nizax, Calmaxid, Cronizat, Distaxid, Galitidin, Naxidine, Antizid, Gastrax, Nizaxid, Panaxid, Ulcosol, Tazac, Ulxid, Zinga, Splendil ER, Axid Ar

Molecular Formula:	C₁₂H₂₁N₅O₂S₂	Molecular Weight:	331.457440 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N

• Olanzapine

IUPAC Name: 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine | CAS Registry Number: 132539-06-1
Synonyms: olanzapine, Zyprexa, Olansek, Symbyax, Zyprexa Zydis, Zalasta, Lanzac, Midax, Zyprexa Velotab, Mixture Name, Olanzapine (OLA), Zyprexa (TN), Zyprexa Intramuscular, Olanzapine [USAN:INN], Lilly brand of olanzapine, MLS000759457, MLS001165781, MLS001195646, MLS001424057, Eli Lilly brand of olanzapine

Molecular Formula:	C₁₇H₂₀N₄S	Molecular Weight:	312.432500 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: WXPNDRBBWZMPQG-UHFFFAOYSA-N

• Orlistat

IUPAC Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate | CAS Registry Number: 96829-58-2
Synonyms: orlistat, Orlipastat, Xenical, Tetrahydrolipstatin, Alli, (-)-Tetrahydrolipstatin, Xenical (TN), THLP, Orlipastatum [INN-Latin], Orlistat [USAN:INN], Ambap2777, nchembio.129-comp24, Orlistat (USAN/INN), MLS000759448, MLS001423955, O4139_SIGMA, C29H53NO5, (−)-Tetrahydrolipstatin, Ro-18-0647, CID3034010

Molecular Formula:	C₂₉H₅₃NO₅	Molecular Weight:	495.734820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N

• Oxytocin

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

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

InChIKey: XNOPRXBHLZRZKH-DSZYJQQASA-N

• Paliperidone

IUPAC Name: (9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | CAS Registry Number: 144598-75-4
Synonyms: Invega, Invega (TN), Paliperidone (JAN/USAN/INN), CID9802545, D05339

Molecular Formula:	C₂₃H₂₇FN₄O₃	Molecular Weight:	426.483883 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: PMXMIIMHBWHSKN-LJQANCHMSA-N

• Pantoprazole

IUPAC Name: 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole | CAS Registry Number: 102625-70-7
Synonyms: pantoprazole, Pantoprozole, Protonix, Pantoprazole Na, Pantoprazole Sodium, Pantoprazol [INN-Spanish], Pantoprazolum [INN-Latin], Pantoprazole (USAN/INN), Pantoprazole [USAN:BAN:INN], BSPBio_002320, HSDB 7292, SPECTRUM1505818, CHEBI:7915, C16H15F2N3O4S, CID4679, SK&F 96022, BY 1023, SKF-96022, BY-1023, DB00213

Molecular Formula:	C₁₆H₁₅F₂N₃O₄S	Molecular Weight:	383.369806 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	9

InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N

• Pantoprazole sodium

IUPAC Name: sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]benzimidazol-1-ide | CAS Registry Number: 138786-67-1
Synonyms: Pantoloc, Protonix, pantoprazole, Pantoprazole Sodium, Anagastra, Controloc, Pantecta, Pantopan, Pantozol, Peptazol, Ulcotenal, Inipomp, Pantorc, Protium, Zurcal, Apton, Rifun, Pantozol Control, Protonix IV, Protonix I.V

Molecular Formula:	C₁₆H₁₄F₂N₃NaO₄S	Molecular Weight:	405.351636 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	9

InChIKey: YNWDKZIIWCEDEE-UHFFFAOYSA-N

• Paroxetine hydrochloride hemihydrate

IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine | CAS Registry Number: 110429-35-1
Synonyms: paroxetine, Seroxat, Paxil, Paxil CR, Frosinor, Motivan, Paxetil, Aropax, Casbol, Paroxetine Hcl, PaxPar, [3H]Paroxetine, Paroxetine (TN), (-)-Paroxetine, Paroxetinum [INN-Latin], Paroxetina [INN-Spanish], Spectrum_001752, SpecPlus_000788, Paroxetine (USP/INN), Prestwick3_000851

Molecular Formula:	C₁₉H₂₀FNO₃	Molecular Weight:	329.365403 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N

• Pazopanib

IUPAC Name: 5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide | CAS Registry Number: 444731-52-6
Synonyms: GW786034, UNII-7RN5DR86CK, CHEBI:71219, NCGC00188865-01, GW 78603, Pazopanib [INN], DSSTox_CID_28659, DSSTox_RID_82929, DSSTox_GSID_48733, 790713-33-6, Kinome_3790, CHEMBL477772, 5-(4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)pyrimidin-2-ylamino)-2-methylbenzenesulfonamide, 5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide, Benzenesulfonamide, 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-, CAS-444731-52-6, AKOS005145819, 5-[[4-[(2,3-dimethylindazol-6-yl)-methyl-amino]pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide, ST51053493, pazopanibum

Molecular Formula:	C₂₁H₂₃N₇O₂S	Molecular Weight:	437.518020 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N

• Pentostatin

IUPAC Name: (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol | CAS Registry Number: 53910-25-1
Synonyms: pentostatin, Deoxycoformycin, Nipent, Covidarabine, Oncopent, Vidarbine, Coforin, 2'-Deoxycoformycin, Nipent (TN), Pentostatin (JAN/USAN/INN), 2'-DCF, AIDS072452, AIDS-072452, CI-825, NSC218321, YK-176, NSC-218321, 59979-24-7 (DELETED), PD-81565, CL-67310465

Molecular Formula:	C₁₁H₁₆N₄O₄	Molecular Weight:	268.269140 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	8

InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-N

• Phthalazin-1(2H)-one

IUPAC Name: 2H-phthalazin-1-one | CAS Registry Number: 119-39-1
Synonyms: Phthalazinone, Phthalazone, Phthalazin-1-one, 1-Phthalazinol, Phthalazinol, 1(2H)Phthalazinone, 1-Hydroxyphthalazine, 1(2H)-PHTHALAZINONE, 1,2H-Phthalazone, WLN: T66 BVMNJ, CCRIS 4860, P39001_ALDRICH, Benzo[d]pyridazin-1(2H)one, HSDB 4310, CHEBI:34023, EINECS 204-319-8, NSC 10432, AIDS009159, AIDS-009159, ALD-N036814

Molecular Formula:	C₈H₆N₂O	Molecular Weight:	146.146040 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: IJAPPYDYQCXOEF-UHFFFAOYSA-N

• Pimecrolimus

Synonyms: Elidel, SDZ-ASM 981, 33-epi-Chloro-33-desoxyascomycin, 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-((1E)-2-((1R,3R,4S)-4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-, 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-(2-(4-chloro-3-methoxycyclohexyl)-1-methylethenyl)-8-ethyl-, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S-(3R*(E(1S*,3S*,4R*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-

Molecular Formula:	C₄₃H₆₈ClNO₁₁	Molecular Weight:	810.453120 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	11

InChIKey: KASDHRXLYQOAKZ-OLHLVPFQSA-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

• Piperacillin sodium

IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | CAS Registry Number: 59703-84-3
Synonyms: piperacillin, Pipracil, Pipercillin, Pipril, Piperacillin anhydrous, Pipracil, Piper, Piperacillin (anhydrous), Prestwick0_000755, Prestwick1_000755, Prestwick2_000755, Prestwick3_000755, PIPERACILLIN SODIUM, CCRIS 7362, Piperacillin Monosodium Salt, BSPBio_000770, SPBio_002709, BPBio1_000848, C23H27N5O7S, EINECS 262-811-8, AIDS007751

Molecular Formula:	C₂₃H₂₇N₅O₇S	Molecular Weight:	517.554780 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: IVBHGBMCVLDMKU-GXNBUGAJSA-N

• Pitavastatin calcium

IUPAC Name: calcium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate | CAS Registry Number: 147526-32-7
Synonyms: Livalo, Nisvastatin, Itavastatin, Pitavastatin, Itavastatin calcium, Livalo (TN), Pitavastatin hemicalcium, Pitavastatin calcium (JAN), 2C25H23FNO4.Ca, NK 104, NK-104, NKS-104, CID5282451, LS-74595, D01862, P 872441, P-872441, 6-Heptenoic acid, 7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3,5-dihydroxy-, calcium salt (2:1), (S-(R*,S*-(E)))-, Bis((3R,5S,6E)-7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoate), monocalcium salt, 6-Heptenoic acid, 7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl)-3,5-dihydroxy-,calcium salt (2:1), (3R,5S,6E)-

Molecular Formula:	C₅₀H₄₆CaF₂N₂O₈	Molecular Weight:	880.983646 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	12

InChIKey: RHGYHLPFVJEAOC-FFNUKLMVSA-L

• Pneumocandin A0

Molecular Formula:	C₅₆H₇₁N₉O₁₉	Molecular Weight:	1174.211840 [g/mol]
H-Bond Donor:	15	H-Bond Acceptor:	20

InChIKey: KQXCDPHUUZMFML-UHFFFAOYSA-N

• Pneumocandin B0

Synonyms: Pneumocandin Bo, Hydroxy Echinocandin, AIDS008540, AIDS-008540, CID5742645, L-688,786, (2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[2-Carbamoyl-1(R)-hydroxyethyl]-23-[1(S),2(S)-dihydroxy-2-(4-hydroxyphenyl)ethyl]-9-(10,12-dimethyltetradecanamido)-2,11,12,15-tetrahydroxy-6-[1(R)-hydroxyethyl]perhydrodipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine-5,8,14,19,22,25-hexaone

Molecular Formula:	C₅₀H₈₀N₈O₁₇	Molecular Weight:	1065.213600 [g/mol]
H-Bond Donor:	15	H-Bond Acceptor:	17

InChIKey: DQXPFAADCTZLNL-ZESADUFFSA-N

• Pravastatin sodium

IUPAC Name: sodium (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate | CAS Registry Number: 81131-70-6
Synonyms: Pravachol, Pravaselect, Mevalotin, Lipostat, Elisor, Aplactin, Bristacol, Liprevil, Pralidon, Prareduct, Pravacol, Pravasin, Pravasine, Sanaprav, Selektine, Selipran, Lipemol, Lipidal, Vasen, Epastatin sodium

Molecular Formula:	C₂₃H₃₅NaO₇	Molecular Weight:	446.509570 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M

• Propiverine hydrochloride

IUPAC Name: (1-methylpiperidin-4-yl) 2,2-diphenyl-2-propoxyacetate hydrochloride | CAS Registry Number: 54556-98-8
Synonyms: Mictonorm, Mictonorm (TN), Bup-4, propiverine hydrochloride, Bup-4 (TN), Propiverine hydrochloride (JAN), NSC172140, D01007

Molecular Formula:	C₂₃H₃₀ClNO₃	Molecular Weight:	403.942200 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: KFUJMHHNLGCTIJ-UHFFFAOYSA-N

• Quetiapine hemifumarate

IUPAC Name: 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol; 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol; (E)-but-2-enedioic acid | CAS Registry Number: 111974-72-2
Synonyms: Seroquel, quetiapine, Quetiapine fumarate, Seroquel XR, Seroquel (TN), Ambap1222, Quetiapine fumarate [USAN], Quetiapine fumarate (JAN/USAN), ZD5077, 2C21H25N3O2S.C4H4O4, ICI-204636, ICI 204,636, LS-66641, ZM 204636, ZM 204,636, D00458, 2-(2-(4-Dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol, 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt), 2-[2-(4-dibenzo [b,f ] [1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol fumarate (2:1) (salt), Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (E)-2-butenedioate (2:1) (salt)

Molecular Formula:	C₄₆H₅₄N₆O₈S₂	Molecular Weight:	883.086360 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	14

InChIKey: ZTHJULTYCAQOIJ-WXXKFALUSA-N

• Ramipril

IUPAC Name: (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid | CAS Registry Number: 87333-19-5
Synonyms: ramipril, Tritace, Altace, Carasel, Triatec, Ramace, Delix, Lostapres, Cardace, Pramace, Acovil, Hytren, Vesdil, Quark, Unipril, Ramiprilum [Latin], Altace (TN), Ramipril (USP/INN), Spectrum_001958, Hoe-498

Molecular Formula:	C₂₃H₃₂N₂O₅	Molecular Weight:	416.510580 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: HDACQVRGBOVJII-JBDAPHQKSA-N

• Ramiprilat

IUPAC Name: (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid | CAS Registry Number: 87269-97-4
Synonyms: Ramiprilate, Ramiprilatum, Ramiprilate [French], Ramiprilatum [Latin], Ramiprilat [INN], UNII-6N5U4QFC3G, C21H28N2O5, CID5464096, LS-177982, (2S,3aS,6aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid

Molecular Formula:	C₂₁H₂₈N₂O₅	Molecular Weight:	388.457420 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: KEDYTOTWMPBSLG-HILJTLORSA-N

• Rapamycin

Synonyms: rapamycin, Sirolimus, Rapamune, 1fkb, 1pbk, LCP-Siro, (-)-Rapamycin, nchembio.79-comp1, nchembio762-comp1, nchembio883-comp3, nchembio.100-comp4, Sirolimus (RAPAMUNE), (-)-Rapamycin;Rapamune, Antibiotic AY 22989, BiomolKI2_000084, nchembio.2007.42-comp2, Sirolimus [USAN:BAN:INN], CCRIS 9024, R0395_SIAL, SILA 9268A

Molecular Formula:	C₅₁H₇₉NO₁₃	Molecular Weight:	914.171860 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	13

InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N

• Rhein

IUPAC Name: 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid | CAS Registry Number: 478-43-3
Synonyms: Rhubarb Yellow, Monorhein, Cassic acid, Rheic acid, dipropionyl rhein, Chrysazin-3-carboxylic acid, CCRIS 5129, MLS000069639, R7269_SIGMA, 275611_ALDRICH, MEGxp0_001866, ACon1_000217, EINECS 207-521-4, C15H8O6, 4,5-DiOH-anthraquinone-2-COOH, NSC 38629, AIDS001379, 4,5-Dihydroxyanthraquinone-2-carboxylic acid, AIDS-001379, NSC38629

Molecular Formula:	C₁₅H₈O₆	Molecular Weight:	284.220420 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N

• Risperidone

IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | CAS Registry Number: 106266-06-2
Synonyms: risperidone, Risperdal, Rispolept, Risperdal Consta, Risperin, Rispolin, Sequinan, Risperidal, Risperidonum, Belivon, Risperidal M-Tab, Risperidonum [Latin], Risperdal M-Tab, Risperidona [Spanish], Consta, Risperdal, Risperdal (TN), Risperidone (RIS), Risperidone, placebo, Ambap6280, Lopac-R-118

Molecular Formula:	C₂₃H₂₇FN₄O₂	Molecular Weight:	410.484483 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N

• Risperidone Amine

IUPAC Name: 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole | CAS Registry Number: 84163-77-9
Synonyms: CID849421, SBB011438, BAS 13549338, FS011319, 6-Fluoro-3-piperidin-4-yl-benzo[d]isoxazole, 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine, 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole, AO-638/40907418

Molecular Formula:	C₁₂H₁₃FN₂O	Molecular Weight:	220.242823 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: MRMGJMGHPJZSAE-UHFFFAOYSA-N

• Rocuronium bromide

IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide | CAS Registry Number: 119302-91-9
Synonyms: Zemuron, Esmeron, Eslax, ROCURONIUM BROMIDE, Zemuron (TN), Org-9426, Rocuronium bromide (JAN/USAN/INN), D00765, (2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-morpholin-4-yl-16-(1-prop-2-en-1-ylpyrrolidinium-1-yl)androstane bromide

Molecular Formula:	C₃₂H₅₃BrN₂O₄	Molecular Weight:	609.678220 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: OYTJKRAYGYRUJK-FMCCZJBLSA-M

• Rosiglitazone maleate

IUPAC Name: (Z)-but-2-enedioic acid; 5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione | CAS Registry Number: 155141-29-0
Synonyms: Avandia, rosiglitazone, Avandaryl, Nyracta, Venvia, Mixture Name, Avandia (TN), Rosiglitazone Maleate [USAN], MLS001306472, MLS001401426, BRL 49653C, BRL 49653-C, BRL-49653C, Rosiglitazone maleate (JAN/USAN), C18H19N3O3S.C4H4O4, NSC717764, Avandia administration for 6-12 weeks, CID5281055, CPD000471612, SAM001246610

Molecular Formula:	C₂₂H₂₃N₃O₇S	Molecular Weight:	473.498920 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	9

InChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-N

• Rosuvastatin calcium

IUPAC Name: calcium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate | CAS Registry Number: 147098-20-2
Synonyms: Crestor, Provisacor, Rosuvastatin, Crestor (TN), Rosuvastatin hemicalcium, ZD 4522, calcium salt, Rosuvastatin calcium [USAN], Rosuvastatin calcium (JAN/USAN), ZD 4522, ZD4522, ZD-4522, LS-181805, TL8006179, D01915, S 4522, S-4522, (S-((R*,S*-(E)))- 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl) amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid, calcium salt (2:1), (S-(R*,S*-(E)))-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid, calcium salt (2:1), 6-Heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, calcium salt (2:1), (3R,5S,6E), 6-Heptenoic acid, 7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-, calcium salt (2:1), (3R,5S,6E)-

Molecular Formula:	C₄₄H₅₄CaF₂N₆O₁₂S₂	Molecular Weight:	1001.137366 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	20

InChIKey: LALFOYNTGMUKGG-BGRFNVSISA-L

• Rosuvastatin sodium

IUPAC Name: sodium;7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate | CAS Registry Number: 147098-18-8
Synonyms: Rosuvastatin Sodium, A24860, 7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid

Molecular Formula:	C₂₂H₂₇FN₃NaO₆S	Molecular Weight:	503.519452 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	10

InChIKey: RGEBGDYYHAFODH-UHFFFAOYSA-M

• Roxatidine Acetate hydrochloride

IUPAC Name: [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate hydrochloride | CAS Registry Number: 93793-83-0
Synonyms: Altat, Gastralgin, Roxit, Pifatidine, Xarcin, Altat (TN), Neo H2, Aceroxatidine hydrochloride, ROXATIDINE ACETATE HCl, roxatidine acetate hydrochloride, Hoe-760, Tzu 0460, CCRIS 3347, MLS001401443, MLS002153806, TZU-0460, C19H28N2O4.HCl, HOE 760, LS-9748, CPD000469144

Molecular Formula:	C₁₉H₂₉ClN₂O₄	Molecular Weight:	384.897560 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: FEWCTJHCXOHWNL-UHFFFAOYSA-N

• Simvastatin

IUPAC Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate | CAS Registry Number: 79902-63-9
Synonyms: simvastatin, Zocor, Synvinolin, Sinvacor, Sivastin, Colemin, Medipo, Pantok, Denan, Lipex, Labistatin, Cholestat, Nivelipol, Rendapid, Vasotenal, Coledis, Corolin, Lodales, Simovil, Vytorin

Molecular Formula:	C₂₅H₃₈O₅	Molecular Weight:	418.566220 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: RYMZZMVNJRMUDD-HGQWONQESA-N

• Sorafenib tosylate

IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide; 4-methylbenzenesulfonic acid | CAS Registry Number: 475207-59-1
Synonyms: Nexavar, Xarelto, Sorafenib tosilate, Nexavar(R), Nexavar (TN), Sorafenib tosilate (JAN), Sorafenib tosylate (USAN), Sorafenib tosylate [USAN], BAY 43-9006 tosylate, NSC724772, CID406563, BAY 43-9006, BAY 54-9085, LS-186598, D06272, 2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-, mono(4-methylbenzenesulfonate), 4-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy} -pyridine-2-carboxylic acid methylamide-4-methylbenzenesulfonate

Molecular Formula:	C₂₈H₂₄ClF₃N₄O₆S	Molecular Weight:	637.026570 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	10

InChIKey: IVDHYUQIDRJSTI-UHFFFAOYSA-N

• Sunitinib Malate

IUPAC Name: N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide; (2S)-2-hydroxybutanedioic acid | CAS Registry Number: 341031-54-7
Synonyms: Sunitinib malate, Sutent, Sutent (TN), Sunitinib malate [USAN], SU011248 L-malate salt, SU-11248 L-malate salt, PHA-290940AD, Sunitinib malate (JAN/USAN), SU-011248 L-malate salt, PNU-290940AD, SU010398, CID6456015, SU 011248, SU011248, LS-186078, SU-010398, TL8002546, D06402, Butanedioic acid, hydroxy-, (2S)-, compd. with N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (1:1), 1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)

Molecular Formula:	C₂₆H₃₃FN₄O₇	Molecular Weight:	532.561223 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	10

InChIKey: LBWFXVZLPYTWQI-IPOVEDGCSA-N

• Tandutinib

IUPAC Name: 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide | CAS Registry Number: 387867-13-2
Synonyms: Tandutinib (USAN/INN), MLN-518, MLN 518, MLN-0518, NSC726292, CID3038522, CT53518, CT 53518, CT-53518, D06005, (4-(6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide, 1-Piperazinecarboxamide, 4-(6-methoxy-7-(3-(1-piperidinyl)propoxy)-4-quinazolinyl)-N-(4-(1-methylethoxy)phenyl)-

Molecular Formula:	C₃₁H₄₂N₆O₄	Molecular Weight:	562.702980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N

• Tazobactam

IUPAC Name: (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | CAS Registry Number: 89786-04-9
Synonyms: YTR830H, Tazobactam (JAN/USAN/INN), AIDS010826, AIDS-010826, CID123630, CL298741, 89785-84-2 (SODIUM SALT), C07771, D00660, TAZ, (2S,3S,5R)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-, 4,4-dioxide, (2S,3S,5R)-

Molecular Formula:	C₁₀H₁₂N₄O₅S	Molecular Weight:	300.291080 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N

• Teicoplanin

Synonyms: Teichomycin A2, Teicoplanin A 2, Teicoplanin A 2 (9CI), LS-148650

Molecular Formula:	C₉₀H₉₉Cl₂N₉O₃₄	Molecular Weight:	1921.694960 [g/mol]
H-Bond Donor:	24	H-Bond Acceptor:	35

InChIKey: LCTCUBQFWLTHNS-MDZDMXLPSA-N

• Temsirolimus

Synonyms: Cci 779, WAY-CCI 779, CCI-779, Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate), 343261-52-9

Molecular Formula:	C₅₆H₈₇NO₁₆	Molecular Weight:	1030.287080 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	16

InChIKey: CBPNZQVSJQDFBE-WEDGMEQVSA-N

• Tetrabenzyl-voglibose

IUPAC Name: 2-[[(2S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]amino]propane-1,3-diol | CAS Registry Number: 115250-39-0
Synonyms: Tetrabenzyl-voglibose(TBV), KB-81030

Molecular Formula:	C₃₈H₄₅NO₇	Molecular Weight:	627.766400 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	8

InChIKey: DYSHUNINHUTCLX-GZLOPLGZSA-N

• Topotecan hydrochloride

Synonyms: Hycamtin, Topotecan Hcl, topotecan, Hycamptamine, Evotropin, Hycamtin (TN), TOPOTECAN HYDROCHLORIDE, Nogitecan hydrochloride, Hycamptamine hydrochloride, Topotecan monohydrochloride, Ambap3996, Topotecan hydrochloride [USAN], MLS001401447, C23H23N3O5.HCl, SPECTRUM1505820, Nogitecan hydrochloride (JAN), Topotecan hydrochloride (USAN), DRG-0288, SK&F S-104864-A, NSC-609699

Molecular Formula:	C₂₃H₂₄ClN₃O₅	Molecular Weight:	457.906760 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N

• Triphenylmethanol

IUPAC Name: tri(phenyl)methanol | CAS Registry Number: 76-84-6
Synonyms: Triphenylcarbinol, Trityl alcohol, Tritanol, TRIPHENYLMETHANOL, Methanol, triphenyl-, Triphenylmethyl alcohol, Ambap5826, U-45483;Triphenylmethanol, Methanol, triphenyl- (8CI), 134848_ALDRICH, 93060_FLUKA, NSC4050, AIDS000819, AIDS-000819, NSC 4050, EINECS 200-988-5, Benzenemethanol, .alpha.,.alpha.-diphenyl-, ZINC01710990, Benzenemethanol, alpha,alpha-diphenyl-, .alpha.,.alpha.-Diphenyl-benzylalcohol

Molecular Formula:	C₁₉H₁₆O	Molecular Weight:	260.329740 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: LZTRCELOJRDYMQ-UHFFFAOYSA-N

• Tyrosol

IUPAC Name: 4-(2-hydroxyethyl)phenol | CAS Registry Number: 501-94-0
Synonyms: 4-Hydroxyphenylethanol, Benzeneethanol, 4-hydroxy-, 2-(4-Hydroxyphenyl)ethanol, 4-Hydroxybenzeneethanol, p-Hydroxyphenethyl alcohol, 4-(2-Hydroxyethyl)phenol, p-hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, MLS001332423, MLS001332424, 188255_ALDRICH, CHEBI:1879, 79058_FLUKA, EINECS 207-930-8, NSC 59876, CPD3O-4151, 2-(P-HYDROXYPHENYL)ETHANOL, CID10393, NSC59876, ZINC00164581

Molecular Formula:	C₈H₁₀O₂	Molecular Weight:	138.163800 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N

• Vancomycin hydrochloride

Synonyms: Prestwick_816, VANCOMYCIN HYDROCHLORIDE, V8138_SIAL, EU-0101267, Vancomycin hydrochloride from Streptomyces orientalis

Molecular Formula:	C₆₆H₇₆Cl₃N₉O₂₄	Molecular Weight:	1485.714540 [g/mol]
H-Bond Donor:	20	H-Bond Acceptor:	26

InChIKey: LCTORFDMHNKUSG-XTTLPDOESA-N

• Venlafaxine hydrochloride

IUPAC Name: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol hydrochloride | CAS Registry Number: 99300-78-4
Synonyms: Effexor, Effexor XR, venlafaxine, Trevilor, Dobupal, Efectin, Vandral, Efexor, Venlafaxine EA, Venlafaxin HCL, Effexor LP, Effexor XL, VENLAFAXINE HCl, Effexor (TN), C17H27NO2.HCl, HSDB 6699, MLS001401454, Venlafaxine hydrochloride [USAN], Wy-45030, BVF-012

Molecular Formula:	C₁₇H₂₈ClNO₂	Molecular Weight:	313.862720 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: QYRYFNHXARDNFZ-UHFFFAOYSA-N