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1 [2] 3 4

• Fluvoxamine Maleate

IUPAC Name: (Z)-but-2-enedioic acid; 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine | CAS Registry Number: 61718-82-9
Synonyms: Luvox, FLUVOXAMINE MALEATE, fluvoxamine, Depromel, Floxyfral, Faverin, Fevarin, Luvox CR, Luvox (TN), Fluvoxamine maleate [USAN], F2802_SIGMA, SME 3110, Fluvoxamine maleate (JAN/USAN), DU23000, SME-3110, MK-264, NSC309469, C15H21F3N2O2.C4H4O4, NSC 309469, NCGC00093897-01

Molecular Formula:	C₁₉H₂₅F₃N₂O₆	Molecular Weight:	434.406810 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	11

InChIKey: LFMYNZPAVPMEGP-PIDGMYBPSA-N

• Formononetin

IUPAC Name: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one | CAS Registry Number: 485-72-3
Synonyms: formononetin, Biochanin B, Formononetol, 7-Hydroxy-4'-methoxyisoflavone, 4'-O-methyldaidzein, Spectrum_000373, SpecPlus_000223, Daidzein 4-methyl ether, Spectrum2_000560, Spectrum3_000660, Spectrum4_001429, Spectrum5_000258, NCIOpen2_005983, Oprea1_139748, Oprea1_815287, BSPBio_002299, KBioGR_001878, KBioSS_000853, SPECTRUM102007, MLS000697593

Molecular Formula:	C₁₆H₁₂O₄	Molecular Weight:	268.264080 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: HKQYGTCOTHHOMP-UHFFFAOYSA-N

• Fotemustine

IUPAC Name: 1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea | CAS Registry Number: 92118-27-9
Synonyms: Muphoran, Fotemustina, Fotemustinum, Mustoforan, Fotemustinum [Latin], Servier-10036, Fotemustina [Spanish], Muphoran (TN), Fotemustine [BAN:INN], Fotemustine (INN/BAN), C9H19ClN3O5P, CCRIS 6337, Servier brand of fotemustine, CID104799, DB04106, S 10036, S-10036, LS-106511, Diethyl-1-(3-(2-chloroethyl)-3-nitrosoureido)ethylphosphonate, D07255

Molecular Formula:	C₉H₁₉ClN₃O₅P	Molecular Weight:	315.691021 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: YAKWPXVTIGTRJH-UHFFFAOYSA-N

• Genistein

IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 446-72-0
Synonyms: genistein, Genisteol, Genisterin, Prunetol, Sophoricol, Genestein, Differenol A, Isoflavone, Bonistein, 4',5,7-Trihydroxyisoflavone, 5,7,4'-Trihydroxyisoflavone, Lactoferrin-genistein, nchembio.76-comp6, Spectrum_000320, Tocris-1110, 1x7r, SpecPlus_000305, Spectrum2_000638, Spectrum3_000678, Spectrum4_001543

Molecular Formula:	C₁₅H₁₀O₅	Molecular Weight:	270.236900 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N

• Glutarimide

IUPAC Name: piperidine-2,6-dione | CAS Registry Number: 1121-89-7
Synonyms: 2,6-Piperidinedione, cycloheximide, Cicloheximide, Piperidine-2,6-dione, 2,6-Diketopiperidine, ACTIDIONE, 2,6-Piperidinedione (9CI), 178098_ALDRICH, CHEBI:5435, CID70726, NSC58190, EINECS 214-340-4, NSC 58190, AIDS081864, AIDS-081864, BRN 0110052, ZINC01530742, LS-72007, C07275, 5-21-09-00557 (Beilstein Handbook Reference)

Molecular Formula:	C₅H₇NO₂	Molecular Weight:	113.114580 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N

• Homoharringtonine (HHT)

Synonyms: homoharringtonine, Cephalotaxus alkaloid, Homoharringtonine (8CI), C29H39NO9, AIDS003025, NSC 141633, AIDS-003025, BRN 5687925, HSCI1_000363, NSC141633, LS-52751, Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), Cephalotaxine, 4-methyl-, 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), Cephalotaxine, 4-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester) (9CI), Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), (3(R))-, Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), (3(R))- (9CI)

Molecular Formula:	C₂₉H₃₉NO₉	Molecular Weight:	545.621260 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	10

InChIKey: HYFHYPWGAURHIV-ZEDNPHJLSA-N

• Hyaluronic Acid, Sodium Salt

IUPAC Name: sodium (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid | CAS Registry Number: 9067-32-7
Synonyms: Legend, Healon, Sodium hyaluronate, Hyalurone sodium, Hyalgan, Hyaluronate Sodium, Equron (Veterinary), Synacid (veterinary), Hyaluronic acid sodium, Legend (TN), Nrd101, Hyaluronic acid, sodium salt, Sodium hyaluronate (JAN), Hyaluronate sodium (USAN), CCRIS 4127, Hyaluronate Sodium [USAN:JAN], SI-4402, SL-1010, LS-75959, D03354

Molecular Formula:	C₂₈H₄₄N₂NaO₂₃+	Molecular Weight:	799.638330 [g/mol]
H-Bond Donor:	14	H-Bond Acceptor:	23

InChIKey: YWIVKILSMZOHHF-QJZPQSOGSA-N

• Irinotecan

Synonyms: Topotecin, Campto, Camptosar, irinotecan, Irinotecan Hcl, Irinotecan hydrochloride, Camptothecin 11, Camptothecin analog, Ambap2597, CPT 11, Camptothecin 11 hydrochloride, CPT-11, SPECTRUM1505821, NSC616348, DQ-2805, NSC-616348, U 101440E, NCGC00095190-01, NCGC00095190-02, LS-44591

Molecular Formula:	C₃₃H₃₉ClN₄O₆	Molecular Weight:	623.138960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N

• Isopropanolamine

IUPAC Name: 1-aminopropan-2-ol | CAS Registry Number: 78-96-6
Synonyms: Threamine, Mipa, Monoisopropanolamine, 1-Aminopropan-2-ol, 2-Propanol, 1-amino-, 2-Hydroxypropanamine, 2-Hydroxypropylamine, aminopropanol, Mono-iso-propanolamine, 1-AMINO-2-PROPANOL, Amino-2-propanol, 1-Methyl-2-aminoethanol, 2-Amino-1-methylethanol, 2-Hydroxy-1-propylamine, 1-Amino-2-hydroxypropane, ()-Isopropanolamine, 1-amino-propan-2-ol, beta-Aminoisopropanol, D-1-amino-2-propanol, D-1-aminopropan-2-ol

Molecular Formula:	C₃H₉NO	Molecular Weight:	75.109660 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: HXKKHQJGJAFBHI-UHFFFAOYSA-N

• Isotretinoin

IUPAC Name: (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid | CAS Registry Number: 4759-48-2
Synonyms: Accutane, Roaccutane, Claravis, 13-cis-Retinoic acid, Teriosal, Isotrex, Sotret, Retinoic acid, Neovitamin A acid, isotretinoino, Amnesteem, Roaccutan, Roacutan, CIP-Isotretinoin, Accutane (TN), Prestwick_642, 13-cis-Vitamin A acid, Sotret (TN), Isotretinoin (USP), Retinoic acid, cis-

Molecular Formula:	C₂₀H₂₈O₂	Molecular Weight:	300.435120 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N

• L-2 Amino Butanol

IUPAC Name: (2S)-2-aminobutan-1-ol | CAS Registry Number: 5856-62-2
Synonyms: 2-Aminobutan-1-ol, D-2-AMINO-1-BUTANOL, L-2-AMINO-1-BUTANOL, 132527_ALDRICH, 1-BUTANOL, 2-AMINO-, (S)-()-2-Amino-1-butanol, 07178_FLUKA, InChI=1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H, 5856-63-3, 96-20-8

Molecular Formula:	C₄H₁₁NO	Molecular Weight:	89.136240 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: JCBPETKZIGVZRE-BYPYZUCNSA-N

• L-2-Methylbutanol(naturals)

IUPAC Name: (2R)-2-methylbutan-1-ol | CAS Registry Number: 616-16-0
Synonyms: (2R)-2-methylbutan-1-ol, 2R-Methylbutan-1-ol, AC1LCUIB, (+)-2-Methyl-1-butanol, UNII-1O91KQ00JS, 2-Methyl-1-butanol, (+)-, CHEBI:50624, (+)-(R)-2-Methyl-1-butanol, LMFA05000102, ZINC01586738, AKOS006274108, 2-Methyl-1-butanol (+)-form [MI], 1-BUTANOL,2-METHYL MFC5 H12 O1, InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H

Molecular Formula:	C₅H₁₂O	Molecular Weight:	88.148180 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: QPRQEDXDYOZYLA-RXMQYKEDSA-N

• L-2-Octanol

IUPAC Name: (2R)-octan-2-ol | CAS Registry Number: 5978-70-1
Synonyms: l-Octan-2-ol, (R)-2-octanol, (2R)-2-octanol, (2R)-octan-2-ol, 2-Octanol, (theta)-, 2-Octanol, (2R)-, (R)-(-)-2-Octanol, 147990_ALDRICH, 74865_FLUKA, CHEBI:37871, EINECS 227-777-0, ZINC01653215, (R)-(−)-2-Octanol, 113301-47-6, 123-96-6, 4128-32-9, 51003-19-1

Molecular Formula:	C₈H₁₈O	Molecular Weight:	130.227920 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: SJWFXCIHNDVPSH-MRVPVSSYSA-N

• L-Glyceric Acid Calcium Salt Dihydrate

IUPAC Name: calcium;(2S)-2,3-dihydroxypropanoate;hydrate | CAS Registry Number: 6057-35-8
Synonyms: L-(-)-Glyceric acid hemicalcium salt monohydrate, CTK8G0450, AG-G-18068

Molecular Formula:	C₆H₁₂CaO₉	Molecular Weight:	268.232080 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	9

InChIKey: UQXJTHUAVDANMN-NVKWYWNSSA-L

• L-Malic Acid

IUPAC Name: (2S)-2-hydroxybutanedioic acid | CAS Registry Number: 97-67-6
Synonyms: L-Malic acid, L-Apple acid, Apple acid, L-malate, (S)-Malic acid, (S)-malate, Malic acid, L-, nchembio867-comp7, (-)-Malic acid, (-)-L-Malic acid, L-(-)-Malic acid, S-(-)-Malic acid, L-2-Hydroxybutanedioic acid, L-Hydroxybutanedioic acid, (-)-Hydroxysuccinic acid, MALIC ACID, (L), M1000_SIGMA, M6413_SIGMA, M7397_SIGMA, NSC9232

Molecular Formula:	C₄H₆O₅	Molecular Weight:	134.087440 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: BJEPYKJPYRNKOW-REOHCLBHSA-N

• L-Rhamnose

IUPAC Name: 5,5-dimethyl-2-(phenylcarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide | CAS Registry Number: 6155-35-7
Synonyms: CBMicro_015908, Oprea1_378931, MLS001212912, STOCK3S-92964, ZINC00267465, BAS 07162099, SMR000523992, BIM-0015971.P001, AE-848/15341058, 2-[(anilinocarbonyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide, 5,5-Dimethyl-2-(3-phenyl-ureido)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic, 5,5-Dimethyl-2-(3-phenyl-ureido)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid amide

Molecular Formula:	C₁₇H₁₉N₃O₃S	Molecular Weight:	345.416060 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N

• L-Tartaric Acid Diethyl Ester

IUPAC Name: diethyl (2R,3S)-2,3-dihydroxybutanedioate | CAS Registry Number: 87-91-2
Synonyms: DIETHYL-D-TARTRATE, Diethyl 2,3-dihydroxysuccinate, ZINC01648297, Butanedioic acid, 2,3-dihydroxy-, diethyl ester, 13811-71-7, InChI=1/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H

Molecular Formula:	C₈H₁₄O₆	Molecular Weight:	206.193160 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: YSAVZVORKRDODB-OLQVQODUSA-N

• Leuprolide

IUPAC Name: acetic acid; N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide | CAS Registry Number: 53714-56-0
Synonyms: Lupron, leuprolide, Leuprorelin, Enantone, Eligard, Leuplin, Leuprin, Procrin, Lucrin, Viadur, Leuprolide acetate, Leuplin depot, Procren Depot, Lupron Depot, Uno-Enantone, Depo-Lupron, Lupron PED, Leuprorelin acetate, Acetate, Leuprolide, Leuprolide Monoacetate

Molecular Formula:	C₅₉H₈₄N₁₆O₁₄	Molecular Weight:	1241.397060 [g/mol]
H-Bond Donor:	16	H-Bond Acceptor:	20

InChIKey: ATCUBNJYGKGZGL-GZROYGCLSA-N

• Lomustine

IUPAC Name: 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea | CAS Registry Number: 13010-47-4
Synonyms: lomustine, Belustine, Cecenu, CeeNU, CCNU, CINU, Lomustinum [INN-Latin], Lomustina [INN-Spanish], Lomustine medac Brand, Chloroethylcyclohexylnitrosourea, CeeNU (TN), Lomustine (USAN/INN), medac Brand of Lomustine, CCRIS 860, Lomustine [USAN:BAN:INN], ICIG 1109, NCIMech_000220, C9H16ClN3O2, NCI-C04740, NSC 79037

Molecular Formula:	C₉H₁₆ClN₃O₂	Molecular Weight:	233.695240 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N

• Luteolin

IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | CAS Registry Number: 491-70-3
Synonyms: luteolin, Luteoline, Luteolol, Digitoflavone, Flacitran, Yama kariyasu, Weld Lake, Cyanidenon 1470, Prestwick_122, 3',4',5,7-Tetrahydroxyflavone, C.I. Natural Yellow 2, Prestwick0_000870, Prestwick1_000870, Prestwick2_000870, Prestwick3_000870, 5,7,3',4'-Tetrahydroxyflavone, CCRIS 3790, Lopac0_000660, Oprea1_849964, BSPBio_000919

Molecular Formula:	C₁₅H₁₀O₆	Molecular Weight:	286.236300 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N

• Mannose

IUPAC Name: (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | CAS Registry Number: 3458-28-4
Synonyms: D-mannose, D-Mannopyranose, Carubinose, Seminose, mannose, DL-Mannose, Mannopyranose, D-, Mannose, D-, Mannose (VAN), nchembio828-comp8, (+)-Mannose, D(+)-Mannose, D-()-Mannose, D-(+)-Mannose, (+-)-Mannose, nchembio.151-comp3, MLS001332527, MLS001332528, M2069_SIGMA, M6020_SIGMA

Molecular Formula:	C₆H₁₂O₆	Molecular Weight:	180.155880 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	6

InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N

• Methotrexate

IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid | CAS Registry Number: 59-05-2
Synonyms: methotrexate, Amethopterin, Mexate, Rheumatrex, Antifolan, Hdmtx, Methylaminopterin, Amethopterine, Methotextrate, Ledertrexate, Metatrexan, Methopterin, Methotrexat, Metolate, Maxtrex, Folex, Methylaminopterinum, L-Amethopterin, A-Methopterin, A-Methpterin

Molecular Formula:	C₂₀H₂₂N₈O₅	Molecular Weight:	454.439280 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	12

InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N

• Methotrexate Hydrate

IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate | CAS Registry Number: 133073-73-1
Synonyms: Methotrexate hydrate, L-Amethopterin hydrate, Antifolan hydrate, MTX hydrate, Methylaminopterin hydrate, 4-Amino-10-methylfolic acid hydrate, L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS], L-4-Amino-N10-methylpteroylglutamic acid hydrate, SMR000449324, Methotrexate monohydrate, ()-Amethopterin hydrate, AC1L4WT9, AC1Q5QR4, SureCN1230252, MLS000758248, MLS001401431, A6770_SIGMA, M8407_SIGMA, 223948_ALDRICH, A6770_SIAL

Molecular Formula:	C₂₀H₂₄N₈O₆	Molecular Weight:	472.454560 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	13

InChIKey: FPJYMUQSRFJSEW-ZOWNYOTGSA-N

• Methyl (s)-(+)-3-Hydroxy-2-Methylpropionate

IUPAC Name: methyl (2S)-3-hydroxy-2-methylpropanoate | CAS Registry Number: 80657-57-4
Synonyms: Methyl (S)-(+)-3-hydroxy-2-methylpropionate, (S)-Methyl 3-hydroxy-2-methylpropanoate, (S)-(+)-3-Hydroxy-2-methylpropionic Acid Methyl Ester, (+)-Methyl (S)-3-hydroxy-2-methylpropionate, S-(+)-3-Hydroxy-2-methylpropionic acid methyl ester, (+)-Methyl L-beta-hydroxyisobutyrate, |A-Hydroxyisobutyric Acid, DL-3-Hydroxyisobutyric Acid, rac 3-Hydroxyisobutyric Acid, 270121_ALDRICH, 2-(Hydroxymethyl)propionic Acid, 55412_FLUKA, CTK3J6626, 2-Methyl-3-hydroxypropanoic Acid, 2-Methyl-3-hydroxypropionic Acid, MolPort-003-928-889, (+)-Methyl L-|A-hydroxyisobutyrate, ANW-46218, TD8064, ZINC00395640

Molecular Formula:	C₅H₁₀O₃	Molecular Weight:	118.131100 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: ATCCIZURPPEVIZ-BYPYZUCNSA-N

• Miboplatin

IUPAC Name: cyclobutane-1,1-dicarboxylate; platinum(2+); [(2R)-pyrrolidin-2-yl]methanamine | CAS Registry Number: 103775-75-3
Synonyms: Dwa 2114, Dwa2114R, CCRIS 5235, DWA 2114R, CID72031, (-)-(R)-2-Aminomethylpyrrolidine(1,1-cyclobutanedicarboxylato)platinum(II) hydrate, (-)-Cis-((R)-2-(aminomethyl)pyrrolidine)(1,1-cyclobutanedicarboxylato)platinum, Platinum, (1,1-cyclobutanedi(carboxylato-kappaO)(2-))((1R,2R)-2-pyrrolidinemethanamine-kappaN1,kappaN2)-, (SP-4-3)-, Platinum, (1,1-cyclobutanedi(carboxylato-kappaO)(2-))(2-pyrrolidinemethanamine-kappaN1,kappaN2)-, (SP-4-3(1R-(cis))-, Platinum, (1,1-cyclobutanedicarboxylato(2-))(2-pyrrolidinemethanamine-N(sup alpha),N(sup 1))-,(SP-4-3-(1R-cis))-, monohydrate, Platinum, (1,1-cyclobutanedicarboxylato(2-))(2-pyrrolidinemethanamine-Nalpha,N1)-, (SP-4-3-(1R-cis))-, Platinum, (1,1-cyclobutanedicarboxylato(2-))(2-pyrrolidinemethanamine-nalpha,N1)-, (SP-4-3-(R))-

Molecular Formula:	C₁₁H₁₈N₂O₄Pt	Molecular Weight:	437.349620 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: XXUHLUDUCZQMDI-UTYJZAQGSA-L

• N-Acetyl Neuraminic Acid

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | CAS Registry Number: 131-48-6
Synonyms: Lactaminic acid, sialic acid, Aceneuramic acid, beta-Neu5Ac, Sialic acid analog, Neu5Ac, NANA, Ambap157, N-acetylneuraminic acid, BETA-SIALIC ACID, Neuraminic acid, N-acetyl-, N-acetyl-beta-neuraminic acid, A0812_SIGMA, A2388_SIGMA, A9646_SIGMA, 855650_ALDRICH, CHEBI:45744, AIDS012200, AIDS-012200, NSC111756

Molecular Formula:	C₁₁H₁₉NO₉	Molecular Weight:	309.269860 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	9

InChIKey: SQVRNKJHWKZAKO-PFQGKNLYSA-N

• N-Acetyl-D-Galactosamine

IUPAC Name: N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | CAS Registry Number: 14215-68-0
Synonyms: N-Acetylgalactosamine, N-Acetyl-D-galactosamine, 1ax0, ACETYLGALACTOSAMINE, N-Acetyl-D-chondrosamine, CHEBI:28257, N-Acetyl-alpha-D-galactosaminide, 2-Acetamido-2-deoxy-D-galactose, N-acetyl-alpha-D-galactosaminides, CPD-3604, ZINC02562219, 2-acetamido-2-deoxy-D-galactopyranose, N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, alpha-D-Galactopyranose, 2-(acetylamino)-2-deoxy-, 14215-68-0 NIL |kr| 3346618178 NIL NIL, 1811-31-0 NIL |kr| 3346618201 NIL NIL, A2G, NGA, 103618-08-2, 31022-50-1

Molecular Formula:	C₈H₁₅NO₆	Molecular Weight:	221.207800 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	6

InChIKey: OVRNDRQMDRJTHS-CBQIKETKSA-N

• N-Acetyl-D-mannosamine

IUPAC Name: N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide hydrate | CAS Registry Number: 7772-94-3
Synonyms: N-Acetyl-beta-D-mannosamine, CID3084028, beta-D-Mannopyranose, 2-(acetylamino)-2-deoxy-

Molecular Formula:	C₈H₁₇NO₇	Molecular Weight:	239.223080 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	7

InChIKey: VVQPUTSNIMAJPT-UHFFFAOYSA-N

• N-Acetyl-D-neuraminic acid methyl ester

IUPAC Name: methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate | CAS Registry Number: 50998-13-5
Synonyms: ST073362, AC1MPCEW, AGN-PC-00GM33, N-Acetyl-D-neuraminic acid methyl ester 97%, A828387, 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)-2-oxanecarboxylic acid methyl ester, methyl 5-acetamido-2,4-bis(oxidanyl)-6-[1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate, methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate, methyl (2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate, methyl 5-(acetylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)-2H-3,4,5,6-tet rahydropyran-2-carboxylate

Molecular Formula:	C₁₂H₂₁NO₉	Molecular Weight:	323.296440 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	9

InChIKey: BKZQMWNJESHHSA-UHFFFAOYSA-N

• N-Glycolylneuraminic acid

IUPAC Name: (2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate | CAS Registry Number: 1113-83-3
Synonyms: N-Glycolylneuraminate, N-Glycoloyl-neuraminate, CPD-273

Molecular Formula:	C₁₁H₁₈NO₁₀-	Molecular Weight:	324.261320 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	10

InChIKey: FDJKUWYYUZCUJX-KVNVFURPSA-M

• Naringenin

IUPAC Name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | CAS Registry Number: 480-41-1
Synonyms: naringenin, naringetol, pelargidanon, salipurpol, Naringenine, Salipurol, Asahina, (S)-Naringenin, (-)-Naringenin, flavanone naringenin, pelargidanon 1602, 4',5,7-Trihydroxyflavanone, NARINGENIN-CMPD, YSO1, Spectrum_000247, Spectrum2_000325, Spectrum3_000567, Spectrum4_000124, Spectrum5_001423, (-)-(2S)-Naringenin

Molecular Formula:	C₁₅H₁₂O₅	Molecular Weight:	272.252780 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N

• Naringenin

IUPAC Name: 4-tert-butylphenol;formaldehyde | CAS Registry Number: 93602-28-9
Synonyms: Ckm 1634, 4-tert-butylphenol; formaldehyde, AG-G-60074, p-tert-Butylphenol, formaldehyde resin, Formaldehyde, p-tert-butylphenol polymer, formaldehyde- 4-tert-butylphenol(1:1), FORMALDEHYDE; 4-TERT-BUTYLPHENOL, 4-(1,1-Dimethylethyl)phenol, formaldehyde polymer, 68130-76-7, 4-(1,1-Dimethylethyl)phenol, polymer with formaldehyde, Formaldehyde, polymer with 4-(1,1-dimethylethyl)phenol, Paraformaldehyde, formaldehyde, p-tert-butylphenol polymer, 106441-81-0, AC1L2XPK, SureCN332381, 4-tert-butylphenol; methanal, CTK5C7358, AC1Q6915, 26808-99-1 (magnesium salt), AR-1J0888

Molecular Formula:	C₁₁H₁₆O₂	Molecular Weight:	180.243540 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: LZDOYVMSNJBLIM-UHFFFAOYSA-N

• Naringin

IUPAC Name: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | CAS Registry Number: 10236-47-2
Synonyms: naringin, Naringoside, Prestwick0_000467, Prestwick1_000467, Prestwick2_000467, Prestwick3_000467, Naringenin 7-O-neohesperidoside, BSPBio_000574, MLS000069459, 4'5-diOH-Flavone-7-rhgluc, DivK1c_000247, SPBio_002513, BPBio1_000632, MEGxp0_001877, ACon1_000139, CHEBI:28819, KBio1_000247, NINDS_000247, AIDS005921, AIDS-005921

Molecular Formula:	C₂₇H₃₂O₁₄	Molecular Weight:	580.534580 [g/mol]
H-Bond Donor:	8	H-Bond Acceptor:	14

InChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-N

• Nimustine Hydrochloride

IUPAC Name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride | CAS Registry Number: 55661-38-6
Synonyms: Nidran, Nimustine hydrochloride, ACNU, Nidran hydrochloride, Nidran (TN), CS 439 HCl, Nimustina clorhidrato [Spanish], MLS002153238, Nimustine hydrochloride (JAN), CHEBI:7576, CS-439, NSC-245,382, NSC245382, SMR001230702, WLN: T6N CNJ B1 DZ E1MVNNO&2G, LS-158850, TL8003631, C11276, D01059, 1-(2-Cloroetil)-1-nitroso-3-((2-metil-4-aminopirimidin-5-il)metil)urea clorhidrato [Spanish]

Molecular Formula:	C₉H₁₄Cl₂N₆O₂	Molecular Weight:	309.152460 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: KPMKNHGAPDCYLP-UHFFFAOYSA-N

• Nolatrexed Di Hydrochloride

IUPAC Name: 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-1H-quinazolin-4-one dihydrochloride | CAS Registry Number: 152946-68-4
Synonyms: Thymitaq, Nolatrexed, Nolatrexed dihydrochloride, AG 337, AG-337, LS-186985, 2-Amino-6-methyl-5-(4-pyridinylthio)-4(1H)-quinazolinone dihydrochloride, 4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride, 3,4-Dihydro-2-amino-6-methyl-4-oxo-5-(4-pyridylthio)quinazoline dihydrochloride

Molecular Formula:	C₁₄H₁₄Cl₂N₄OS	Molecular Weight:	357.258160 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	4

InChIKey: PJKVJJYMWOCLIJ-UHFFFAOYSA-N

• Oxaliplatin

IUPAC Name: (1R,2R)-cyclohexane-1,2-diamine; oxalate; platinum(2+) | CAS Registry Number: 61825-94-3
Synonyms: oxaliplatin, oxalate, Oxalatoplatin, Oxalatoplatinum, Eloxatin, Eloxatin (TN), platinum(+2) cation, Oxaliplatinum [Latin], Oxaloplatine [French], Oxaliplatino [Spanish], Oxaloplatino [Spanish], Oxaliplatin (JAN/USAN/INN), Oxaliplatin [USAN:INN:BAN], (1R,2R)-cyclohexane-1,2-diamine, DB00526, D01790

Molecular Formula:	C₈H₁₄N₂O₄Pt	Molecular Weight:	397.285760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: ZROHGHOFXNOHSO-BNTLRKBRSA-L

• Oxymatrine

Synonyms: Matrine N-oxide, Matrine oxide, Ammothamnine, Matrine, 1-oxide, Matrine 1beta-oxide, MLS001215101, BB_NC-1061, C15H24N2O2, CID114850, ZINC03881804, Matridin-15-one, 1-oxide, (1-beta)-, LS-89364, SMR000543093, C10749, 1H,5H,10H-Dipyrido(2,1-f:3',2',1'-ij)(1,6)naphthyridin-10-one, dodecahydro-, 4-oxide, (4R,7aS,13aR,13bR,13cS)-

Molecular Formula:	C₁₅H₂₄N₂O₂	Molecular Weight:	264.363260 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: XVPBINOPNYFXID-LHDUFFHYSA-N

• Paclitaxel

Synonyms: paclitaxel, Yewtaxan, TAXOL, Plaxicel, Paxceed, Taxol A, Abraxane, Ebetaxel, Capxol, Paxene, Onxol, TaxAlbin, LipoPac, Genetaxyl, Nanotaxel, Paclical, Pacligel, Anzatax, Genaxol, Genexol

Molecular Formula:	C₄₇H₅₁NO₁₄	Molecular Weight:	853.906140 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	14

InChIKey: RCINICONZNJXQF-MZXODVADSA-N

• Puerarin

IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one | CAS Registry Number: 3681-99-0
Synonyms: NPI-31G, P5555_SIGMA, 82435_FLUKA, CID5281807, C10524, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one

Molecular Formula:	C₂₁H₂₀O₉	Molecular Weight:	416.378100 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	9

InChIKey: HKEAFJYKMMKDOR-VPRICQMDSA-N

• Quercetin Dihydrate

IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one dihydrate | CAS Registry Number: 6151-25-3
Synonyms: Quercetin dihydrate, Quercetine dihydrate, Prestwick_541, Quercetin, Dihydrate, QUERCITRIN DIHYDRATE, CCRIS 3304, CID5284452, LS-1471, NCGC00017056-01, CAS-6151-25-3, ST5309238, Flavone, 3,3',4',5,7-pentahydroxy-, dihydrate, 3,3′,4′,5,7-Pentahydroxyflavone, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate, QUERCETIN DIHYDRATE (SEE ALSOQUERCETIN (117-39-5))

Molecular Formula:	C₁₅H₁₄O₉	Molecular Weight:	338.266260 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	9

InChIKey: GMGIWEZSKCNYSW-UHFFFAOYSA-N

• Raltitrexed

IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid | CAS Registry Number: 112887-68-0
Synonyms: Tomudex, 2kce, 2tsr, Tomudex (TN), ICI D1694, ZD1694, ICI-D1694, MLS001424225, Raltitrexed (JAN/USAN/INN), STOCK6S-47020, C21H22N4O6S, 1i00, AIDS106596, ICI-D-1694, AIDS-106596, ZD 1694, ZD-1694, ZN-D1694, CID104758, NSC639186

Molecular Formula:	C₂₁H₂₂N₄O₆S	Molecular Weight:	458.487580 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	8

InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-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

• Resveratrol

IUPAC Name: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol | CAS Registry Number: 501-36-0
Synonyms: resveratrol, trans-resveratrol, (E)-resveratrol, 3,4',5-Stilbenetriol, 3,4',5-Trihydroxystilbene, Prestwick_619, 3,5,4'-Trihydroxystilbene, nchembio.140-comp2, Prestwick2_000508, Prestwick3_000508, Spectrum5_000552, Lopac0_001111, BSPBio_000435, BSPBio_001114, BSPBio_003461, 3,4',5-trihydroxy-stilbene, MLS000069735, MLS001055357, MLS001076538, R5010_SIGMA

Molecular Formula:	C₁₄H₁₂O₃	Molecular Weight:	228.243280 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N

• Rhamnetin

IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one | CAS Registry Number: 90-19-7
Synonyms: 7-Methylquercetin, 7-Methoxyquercetin, 7-O-Methylquercetin, beta-Rhamnocitrin, Quercetin 7-methyl ether, .beta.-Rhamnocitrin, Spectrum_001185, SpecPlus_000463, Spectrum2_000642, Spectrum3_001343, Spectrum4_001872, Spectrum5_000464, CCRIS 3792, BSPBio_003125, KBioGR_002367, KBioSS_001665, SPECTRUM310031, NSC19802, DivK1c_006559, Flavonoid;.beta.-Rhamnocitrin

Molecular Formula:	C₁₆H₁₂O₇	Molecular Weight:	316.262280 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	7

InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N

• Rhodiola Rosea Powdered Extract

IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol | CAS Registry Number: 10338-51-9
Synonyms: Salidroside, Rhodioloside, Rhodosin, Tyrosol glucoside, Ambap2363, Glucopyranoside, p-hydroxyphenethyl, MEGxp0_000478, ACon1_000366, CID159278, NCGC00169145-01, LS-71547, 2-(4-Hydroxyphenyl)ethyl beta-D-glucopyranoside, beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, C06046, p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside

Molecular Formula:	C₁₄H₂₀O₇	Molecular Weight:	300.304400 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	7

InChIKey: ILRCGYURZSFMEG-RKQHYHRCSA-N

• Ristocetin Sulfate

Synonyms: Ristocetin sulfate, Ristomycin, sulfate, Ristomycin, sulfate (salt), LS-143860

Molecular Formula:	C₈₄H₉₄N₈O₃₉S	Molecular Weight:	1871.740360 [g/mol]
H-Bond Donor:	26	H-Bond Acceptor:	41

InChIKey: WTEALAUFHBQTEJ-UHFFFAOYSA-N

• 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 maleate, 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

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

InChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-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

• Sesamin

IUPAC Name: 5-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-1-yl]-1,3-benzodioxole | CAS Registry Number: 607-80-7
Synonyms: sesamin, Asarinin, Fagarol, Sezamin, Episesamin, d-Sesamin, (+)-Sesamin, D-(+)-Sesamin, (+)-Segamin, Ambap957, PSEUDO CUBEBIN, MLS000728578, S9314_SIGMA, ACon0_000323, ACon1_002421, NSC 36403, AIDS002473, AIDS-002473, C20H18O6, CID72307

Molecular Formula:	C₂₀H₁₈O₆	Molecular Weight:	354.353320 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: PEYUIKBAABKQKQ-AFHBHXEDSA-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