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• 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

• Folinic acid calcium

IUPAC Name: calcium (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate | CAS Registry Number: 1492-18-8
Synonyms: Wellcovorin, calcium folinate, Lederfoline, Calcium leucovorin, Uzel, LEUCOVORIN CALCIUM, Folinate-SF Calcium, Wellcovorin (TN), Prestwick_224, Folinic acid calcium salt, Leucovorin calcium salt, Calcium citrovorum factor, Uzel (TN), Leucovorin Calcium [USAN], Calcii folinas [INN-Latin], Leucovorin calcium (USP), Calcium folinate (JP15), Folinic acid-SF, calcium salt, Calcium 5-formyltetrahydrofolate, Folinato calcico [INN-Spanish]

Molecular Formula:	C₂₀H₂₁CaN₇O₇	Molecular Weight:	511.501440 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	11

InChIKey: KVUAALJSMIVURS-ZEDZUCNESA-L

• 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

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

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), 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, SPH

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

InChIKey: YWIVKILSMZOHHF-QJZPQSOGSA-N

• α-L-Rhamnose monohydrate

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

• Irinotecan Hydrochloride

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-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

• Menadione

IUPAC Name: 2-methylnaphthalene-1,4-dione | CAS Registry Number: 58-27-5
Synonyms: menadione, Vitamin K3, Thyloquinone, Kayquinone, Menaphthone, Kappaxin, Klottone, Panosine, Kayklot, Kolklot, Kanone, Kipca, menaquinone, Menaphthon, Prokayvit, Aquinone, Kaergona, Kappaxan, Menadion, Mitenone

Molecular Formula:	C₁₁H₈O₂	Molecular Weight:	172.180020 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-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-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-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-Acetylneuraminic 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-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 dihydrochloride

IUPAC Name: 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-1H-quinazolin-4-one dihydrochloride | CAS Registry Number: 152946-68-4
Synonyms: Thymitaq, Nolatrexed, 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

• 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, 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

• 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

• Salidroside

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: 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

• 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

• Sotalol Hcl

IUPAC Name: N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide hydrochloride | CAS Registry Number: 959-24-0
Synonyms: Betapace, Sotacor, Sotalex, Berlex, Sorine, Sotalol hydrochloride, Sotalol.HCl, Betapace AF, Mead johnson 1999, .beta.-Cardone, Sotalol HCL, Betapace (TN), Sorine (TN), Ambap2350, ( )-Sotalol hydrochloride, MJ 1999 hydrochloride, ()-Sotalol hydrochloride, Sotalol hydrochloride [USAN], (?)-Sotalol hydrochloride, C12H20N2O3S.HCl

Molecular Formula:	C₁₂H₂₁ClN₂O₃S	Molecular Weight:	308.824740 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N