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• acarbose

IUPAC Name: (2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol | CAS Registry Number: 56180-94-0
Synonyms: Precose, Precose (TN), Acarbose (JAN/USAN/INN), CHEBI:2376, CID441184, DB00284, C06802, D00216, (2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol, 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose

Molecular Formula:	C₂₅H₄₃NO₁₈	Molecular Weight:	645.604820 [g/mol]
H-Bond Donor:	14	H-Bond Acceptor:	19

InChIKey: XUFXOAAUWZOOIT-JMPDRRIHSA-N

• Adenine

IUPAC Name: 7H-purin-6-amine | CAS Registry Number: 73-24-5
Synonyms: adenine, 6-Aminopurine, Adenin, Adeninimine, 1H-Purin-6-amine, Vitamin B4, Leuco-4, 2-aminopurine, Purine, 6-amino-, 9H-Purin-6-amine, Leucon, 6-Amino-1H-purine, 6-Amino-3H-purine, 6-Amino-7H-purine, 6-Amino-9H-purine, adenine-ring, Pedatisectine B, Adenine [JAN], 1jys, 1nli

Molecular Formula:	C₅H₅N₅	Molecular Weight:	135.126700 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N

• Adenine HCl

IUPAC Name: 7H-purin-6-amine hydrochloride | CAS Registry Number: 2922-28-3
Synonyms: Leucon, Adenine hydrochloride, Adenine monohydrochloride, Adenine, hydrochloride, 1H-Adenine hydrochloride, 6-Aminopurine hydrochloride, MLS001333591, A8751_SIGMA, A9795_SIGMA, 01840_FLUKA, 1H-Purin-6-amine, hydrochloride, CID76219, EINECS 220-867-0, EINECS 244-817-2, 1H-Purin-6-amine, monohydrochloride, SBB003841, SMR000875287, 22177-51-1

Molecular Formula:	C₅H₆ClN₅	Molecular Weight:	171.587640 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: UQVDQSWZQXDUJB-UHFFFAOYSA-N

• Adenine Phosphate

IUPAC Name: phosphoric acid;7H-purin-6-amine | CAS Registry Number: 70700-30-0
Synonyms: Adenine phosphate, 52175-10-7, 6-Aminopurine phosphate, 7H-Purin-6-amine phosphate, 1H-Purin-6-amine, phosphate, EINECS 257-702-7, PubChem9684, SureCN283728, SureCN283729, AC1L550T, MolPort-003-984-187, MolPort-006-108-180, phosphoric acid; 7H-purin-6-amine, 6-amino-1H-purine; phosphoric acid, AKOS015895413, AKOS015961504, AKOS016008799, AC-5490, AM83910, RP17554

Molecular Formula:	C₅H₈N₅O₄P	Molecular Weight:	233.121882 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	8

InChIKey: CCHNOBQMQBSRHQ-UHFFFAOYSA-N

• Adenine Sulfate

IUPAC Name: 7H-purin-6-amine; sulfuric acid | CAS Registry Number: 321-30-2
Synonyms: Adeninium sulfate, Diadenine sulphate, Adenine hemisulfate, ADENINE SULFATE, Adeninsulfat [German], Adenine sulfate salt, Adenine sulfate (2:1), Adenine hemisulfate salt, Adenine, sulfate (2:1), 6-AMINOPURINE SULFATE, A2545_SIGMA, A3159_SIGMA, A9126_SIGMA, 6-Aminopurine hemisulfate salt, EINECS 206-286-5, 1H-Purin-6-amine, sulfate (2:1), LS-15084, ST5298853, 98537-53-2

Molecular Formula:	C₁₀H₁₂N₁₀O₄S	Molecular Weight:	368.331880 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	14

InChIKey: LQXHSCOPYJCOMD-UHFFFAOYSA-N

• Amphotericin B

IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid | CAS Registry Number: 1397-89-3
Synonyms: amphotericin b, Fungizone, Ambisome, Ampho-Moronal, Amphotericin, Amphocin, Amphotec, Amphozone, Fungilin, Fungisome, Talsutin, Abelcet, Tegopen, Amphotericine B, Mysteclin-F, Fungizone (TN), Amphotec (TN), AmBisome (TN), ABLC, AMPH-B

Molecular Formula:	C₄₇H₇₃NO₁₇	Molecular Weight:	924.079020 [g/mol]
H-Bond Donor:	12	H-Bond Acceptor:	18

InChIKey: APKFDSVGJQXUKY-INPOYWNPSA-N

• Apigenin

IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 520-36-5
Synonyms: apigenin, Apigenine, Chamomile, Apigenol, Spigenin, Versulin, 4',5,7-Trihydroxyflavone, Pelargidenon 1449, Prestwick_719, C.I. Natural Yellow 1, nchembio790-comp26, Tocris-1227, 5,7,4'-Trihydroxyflavone, BiomolKI_000078, Prestwick0_000414, Prestwick1_000414, Prestwick2_000414, Prestwick3_000414, Spectrum2_000428, Spectrum3_001882

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

InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N

• Arbutin

IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol | CAS Registry Number: 497-76-7
Synonyms: arbutin, Uvasol, Ursin, Arbutoside, beta-Arbutin, p-Arbutin, Spectrum_000786, SpecPlus_000314, Prestwick3_001026, Spectrum2_000662, Spectrum3_001233, Spectrum4_001474, Spectrum5_000147, BSPBio_001211, BSPBio_002706, KBioGR_002047, KBioSS_001266, SPECTRUM300539, A4256_SIGMA, DivK1c_006410

Molecular Formula:	C₁₂H₁₆O₇	Molecular Weight:	272.251240 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	7

InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N

• Ascomycin [fk-520]

Synonyms: ascomycin, AIDS093221, AIDS-093221, NSC106410, FR-900520, 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-

Molecular Formula:	C₄₃H₆₉NO₁₂	Molecular Weight:	792.007460 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	12

InChIKey: ZDQSOHOQTUFQEM-BFFCMSJVSA-N

• Atomoxetine HCL

IUPAC Name: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride | CAS Registry Number: 82248-59-7
Synonyms: Strattera, Atomoxetine hydrochloride, Strattera (TN), TOMOXETINE HYDROCHLORIDE, Ambap5639, C17H21NO.HCl, (R)-Tomoxetine hydrochloride, MLS001401377, MLS002153176, Atomoxetine hydrochloride [USAN], (R)-(-)-Tomoxetine hydrochloride, LY-139602 [(+)-isomer], Atomoxetine hydrochloride (JAN/USAN), tomoxetine hydrochloride, (-)-isomer, CPD000469177, LY139603, SAM001246626, SMR000469177, LS-177676, LY 139603

Molecular Formula:	C₁₇H₂₂ClNO	Molecular Weight:	291.815680 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N

• Azasetron

IUPAC Name: N-(1-azabicyclo[2.2.2]octan-8-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide | CAS Registry Number: 123040-69-7
Synonyms: Nazasetron, Azasetron [INN], Azasetron (INN), Ambap1302, Azasetron [superceded RN], azasetron, (+-)-isomer, Biomol-NT_000105, C17H20ClN3O3.HCl, C17H20ClN3O3, BPBio1_001397, NCGC00024563-02, LS-172550, LS-172551, TL8000615, D07481, Y 25130, Y-25130, (- )-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide, 2H-1,4-Benzoxazine-8-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-, monohydrochloride, (+-)-6-Chloro-3,4-dihydro-4-methyl-3-oxo-N-3-quinuclidinyl-2H-1,4-benzoxazine-8-carboxamide

Molecular Formula:	C₁₇H₂₀ClN₃O₃	Molecular Weight:	349.812000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: WUKZPHOXUVCQOR-UHFFFAOYSA-N

• BENZOYLOXYRESACETOPHENONE,OMEGA-(REAGENT / STANDARD GRADE)

IUPAC Name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | CAS Registry Number: 67604-48-2
Synonyms: naringenin, naringetol, pelargidanon, salipurpol, Naringenine, Salipurol, Asahina, (S)-Naringenin, (-)-Naringenin, (2S)-Naringenin, pelargidanon 1602, YSO1, Spectrum_000247, (-)-(2S)-Naringenin, Spectrum2_000325, Spectrum3_000567, Spectrum4_000124, Spectrum5_001423, 4',5,7-Trihydroxyflavanone, 4',5,7-triOH-Flavone

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

InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N

• Biotin

IUPAC Name: 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid | CAS Registry Number: 58-85-5
Synonyms: biotin, d-biotin, coenzyme R, vitamin H, Bioepiderm, Vitamin B7, Biodermatin, Medebiotin, Injacom H, Meribin, Factor S, beta-Biotin, Vitamin Bw, Bios II, 1avd, 1ndj, 1stp, 1swg, 1swk, 1swn

Molecular Formula:	C₁₀H₁₆N₂O₃S	Molecular Weight:	244.310640 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N

• Brefeldin A

IUPAC Name: (1R,2S,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one | CAS Registry Number: 20350-15-6
Synonyms: Ascotoxin, brefeldin A, Decumbin, Cyanein, Lunatin, Nectrolide, Synergisidin, Cyanaein, (+)-Brefeldin A, Pfizer B 174987, NSC56310, NSC89671, PFIZER B174987, NSC107456, NSC244390, AIDS003358, Antibiotic from Penicillium cyaneum, AIDS-003358, CID5351204, B 174987

Molecular Formula:	C₁₆H₂₄O₄	Molecular Weight:	280.359360 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: KQNZDYYTLMIZCT-PNFJWZTBSA-N

• Calciferol

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

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

InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N

• Calcitonin

Synonyms: Cibacalcin, Miacalcin, Calcimar, Fortical, Salmon calcitonin, Osseocalcina, Prontocalcin, Bionocalcin, Calcihexal, Calcimonta, Calcitonina, Calcitoran, Cibacalcine, Eptacalcin, Miracalcic, Ostostabil, Porostenina, Rulicalcin, Salmocalcin, Tonocalcin

Molecular Formula:	C₁₄₅H₂₄₀N₄₄O₄₈S₂	Molecular Weight:	3431.853100 [g/mol]
H-Bond Donor:	52	H-Bond Acceptor:	56

InChIKey: BBBFJLBPOGFECG-UHFFFAOYSA-N

• Calcium Folinate

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

• Carboplatin

IUPAC Name: azane; cyclobutane-1,1-dicarboxylic acid; platinum(2+) | CAS Registry Number: 41575-94-4
Synonyms: carboplatin, Paraplatin, Cbdca, Carboplatine [French], Carboplatinum [Latin], Carboplatino [Spanish], CCRIS 3404, JM 8, CHEBI:31355, HSDB 6957, Carboplatin [USAN:BAN:INN:JAN], EINECS 255-446-0, NSC 201345, NSC 241240, NSC-241240, EU-0100230, cis-Diammine(1,1-cyclobutanedicarboxylato)platinum, cis-(1,1-Cyclobutanedicarboxylato)diammineplatinum(II), cis-Diammine(1,1-cyclobutanedicarboxylato)platinum(II), 1,1-Cyclobutanedicarboxylate diammine platinum(II)

Molecular Formula:	C₆H₁₄N₂O₄Pt+₂	Molecular Weight:	373.264360 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: OLESAACUTLOWQZ-UHFFFAOYSA-N

• Ceftiofur

IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Registry Number: 80370-57-6
Synonyms: Excenel, Ceftiofur (INN), Ceftiofur hydrochloride, Ceftiofur [USAN], Naxcel [veterinary], Ceftiofurum [Latin], Naxcel [veterinary] (TN), C19H17N5O7S3.HCl, Ceftiofur Hydrochloride [USAN], U 64279A, U 67279A, CID6328657, LS-171899, D07657, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo, monohydrochloride, (6R,7R), (6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester), (6R,7R)-7-(2-(2-Amino-4-thiazolyl)glyoxylamido)-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7(sup 2)-(Z)-(O-methyloxime), 2-furoate (ester), monohydrochloride, 103980-44-5, 104010-37-9, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((2-furanylcarbonyl)thio)methyl)-8-oxo-, (6R-(6alpha,7beta(Z)))-

Molecular Formula:	C₁₉H₁₇N₅O₇S₃	Molecular Weight:	523.562580 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	10

InChIKey: ZBHXIWJRIFEVQY-IHMPYVIRSA-N

• Cholesterol

IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | CAS Registry Number: 57-88-5
Synonyms: cholesterol, Cholesterin, Cordulan, Dusoline, Dusoran, Cholesterine, Cholestrin, Cholestrol, Hydrocerin, Provitamin D, Dythol, Kathro, Lanol, Super hartolan, Lidinite, Lidinit, Cholesteryl alcohol, Cholesterol base H, Cholest-5-en-3beta-ol, Tegolan

Molecular Formula:	C₂₇H₄₆O	Molecular Weight:	386.653540 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N

• Cisplatin

IUPAC Name: azane; platinum(2+); dichloride | CAS Registry Number: 15663-27-1
Synonyms: cisplatin, Transplatin, cis-Platinum, Biocisplatinum, Platidiam, Platinol, trans-DDP, platino, Cisplatine, Platiblastin, Abiplatin, Briplatin, Cisplatyl, Neoplatin, Platosin, cis Platinum, cis-Platin, Peyrone's chloride, DDPt, cis-Platinum(II)

Molecular Formula:	Cl₂H₆N₂Pt	Molecular Weight:	300.045040 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: LXZZYRPGZAFOLE-UHFFFAOYSA-L

• Citrus Aurantium Extract

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

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

InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N

• Colchicine

IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide | CAS Registry Number: 64-86-8
Synonyms: colchicine, Colchicina, Colchicin, Colsaloid, Condylon, Colchineos, Colchisol, Colcin, Colchicinum, spindle poison, ColBenemid, 7alphaH-Colchicine, Colstat, Col-Probenecid, Mixture Name, Colchicine [JAN], Proben-C, Colchicin [German], (S)-colchicine, Colchicine (TN)

Molecular Formula:	C₂₂H₂₅NO₆	Molecular Weight:	399.437000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N

• Cyclosporin b

IUPAC Name: (2R,5S,8S,11S,14S,17R,20S,23S,26S,32S)-2-[(E)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,27,30,32-decamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 63775-95-1
Synonyms: Cyclosporin B, Cyclosporin A, 7-L-alanine-, CID6450331

Molecular Formula:	C₆₁H₁₀₉N₁₁O₁₂	Molecular Weight:	1188.584660 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	12

InChIKey: UCOQITKXMNKTKF-BMNGICEZSA-N

• Cyclosporin C

IUPAC Name: (2S,5S,8S,11S,14R,17S,20S,23S,26S,32S)-32-[(1R)-1-hydroxyethyl]-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,27,30-nonamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 59787-61-0
Synonyms: [Thr2]CsA, AIDS108971, AIDS-108971, CID5287817, BMT-THR-SAR-MLE-VAL-MLE-ALA-DAL-MLE-MLE-MVA, Cyclo[[(E)-(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl]-L-threonine-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl]

Molecular Formula:	C₆₂H₁₁₁N₁₁O₁₃	Molecular Weight:	1218.610640 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	13

InChIKey: JTOKYIBTLUQVQV-QRVTZXGZSA-N

• Cyclosporin D

IUPAC Name: (5S,8S,11S,14R,17S,20S,23S,26S,32S)-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,27,30-nonamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23,32-tri(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 63775-96-2
Synonyms: Cyclosporin A der., 4-Nitrosohydrochlorothiazide, Cyclosporin A, 7-L-valine-, AIDS081108, AIDS-081108, CID6436250

Molecular Formula:	C₆₃H₁₁₃N₁₁O₁₂	Molecular Weight:	1216.637820 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	12

InChIKey: ZNVBEWJRWHNZMK-APUFIDQKSA-N

• Cyclosporin H

IUPAC Name: (5S,8S,11S,14R,17S,20S,23R,26S,32S)-32-ethyl-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,24,27,30-decamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 83602-39-5
Synonyms: Csh cyclosporin, Cyclosporine H, Cyclosporin A der., Sandoz 37-839, 5-(N-Methyl-D-valine)cyclosporine A, AIDS081105, AIDS-081105, Cyclosporin A, 5-(N-methyl-D-valine)-, C050025, Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-D-valyl-(3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl]

Molecular Formula:	C₆₃H₁₁₃N₁₁O₁₂	Molecular Weight:	1216.637820 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	12

InChIKey: BQQHPBPTWWXRMU-SXHXJWHLSA-N

• Cyclosporine A

IUPAC Name: (2S,5S,8S,11S,14R,17S,20S,23S,26S,32S)-32-ethyl-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-3,6,9,12,14,17,21,27,30-nonamethyl-8,11,20,26-tetrakis(2-methylpropyl)-5,23-di(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33-undecazacyclotritriacontane-1,4,7,10,13,16,19,22,25,28,31-undecone | CAS Registry Number: 59865-13-3
Synonyms: cyclosporin A, cyclosporine, Ciclosporin, Cyclosporin, Sandimmune, Ramihyphin A, Sigmasporin, Consupren, Cyclokat, Mitogard, Neoplanta, Papilock, Pulminiq, Restasis, Sandimmun, Equoral, Gengraf, Vekacia, Neoral, Consupren S

Molecular Formula:	C₆₂H₁₁₁N₁₁O₁₂	Molecular Weight:	1202.611240 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	12

InChIKey: PMATZTZNYRCHOR-CGLBZJNRSA-N

• D(+)-Malic Acid

IUPAC Name: (2R)-2-hydroxybutanedioic acid | CAS Registry Number: 636-61-3
Synonyms: D-malic acid, malic acid, D-malate, Malic acid, D-, L(+)-Malic acid, (R)-malic acid, (R)-malate, D-()-Malic acid, Malic acid, L(+)-, (+)-D-malic acid, D-(+)-malic acid, Malic acid D-(+)-form, nchembio.145-comp29, D-Hydroxybutanedioic acid, 2-HYDROXY-SUCCINIC ACID, 46940U_SUPELCO, butanedioic acid, 2-hydroxy-, MLS000069520, (2R)-2-hydroxybutanedioic acid, 02300_FLUKA

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

InChIKey: BJEPYKJPYRNKOW-UWTATZPHSA-N

• D(+)-Xylose

IUPAC Name: (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol | CAS Registry Number: 58-86-6
Synonyms: xylose, Wood sugar, Xylo-Pfan, Xylose, pure, D-xylose, Xylomed, alpha-D-Xylose, (+)-Xylose, Alpha-d-xylopyranose, Xylose (VAN), Xylose, D-, Xylose [USAN], XYLOPYRANOSE, d-(+)-Xylose, D-Xylose (9CI), (D)-XYLOSE, Xylose, D- (8CI), 2,3,4,5-Tetrahydroxypentanal, bmse000026, UNII-A1TA934AKO

Molecular Formula:	C₅H₁₀O₅	Molecular Weight:	150.129900 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: SRBFZHDQGSBBOR-LECHCGJUSA-N

• D(+)Glyceric Acid Hemicalcium Salt

IUPAC Name: calcium;(2R)-2,3-dihydroxypropanoic acid | CAS Registry Number: 14028-62-7
Synonyms: D-(+)-Glyceric acid hemicalcium salt, D-2,3-Dihydroxypropanoic acid, G8766_SIGMA, CTK8F8897, AG-D-80825, Glycericacid, calcium salt (2:1), D- (8CI); Propanoic acid, 2,3-dihydroxy-, calciumsalt (2:1), (R)-

Molecular Formula:	C₃H₆CaO₄	Molecular Weight:	146.155340 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: SFSPYQVJHDHQPR-HSHFZTNMSA-N

• D-(+)-Galactose (CAS: 59-23-4)

• D-2 Aminobutanol

IUPAC Name: (2S)-2-aminobutan-1-ol | CAS Registry Number: 5856-63-3
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, 5856-62-2, 96-20-8

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

InChIKey: JCBPETKZIGVZRE-BYPYZUCNSA-N

• D-Lyxose

IUPAC Name: (2S,3S,4R)-2,3,4,5-tetrahydroxypentanal | CAS Registry Number: 1114-34-7
Synonyms: Lyxose, arabinose, dl-Lyxose, lyxo-pentose, D-lyxo-pentose, D-Lyx, (+-)-Lyxose, D-(-)-Lyxose, CHEBI:16789, CHEBI:25097, CID65550, EINECS 200-608-8, EINECS 214-212-8, NSC 224430, 65-42-9, 80952-57-4, Lyx

Molecular Formula:	C₅H₁₀O₅	Molecular Weight:	150.129900 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: PYMYPHUHKUWMLA-UOWFLXDJSA-N

• D-Lyxose isomerase (CAS: 37318-42-6)

• D-Mannosamine Hydrochloride

IUPAC Name: [2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium | CAS Registry Number: 5505-63-5
Synonyms: D-Mannosamine, 2-Amino-2-deoxy-D-mannose, CPD-3683, ZINC03861073, CID3258796

Molecular Formula:	C₆H₁₄NO₅+	Molecular Weight:	180.179060 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	5

InChIKey: MSWZFWKMSRAUBD-UHFFFAOYSA-O

• D-Ribose

IUPAC Name: (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol | CAS Registry Number: 50-69-1
Synonyms: D-ribose, ribose, D-ribofuranose, alpha-D-ribose, Ribose, D-, alpha-D-ribose-5, D-(-)-Ribose, R1757_ALDRICH, MLS001335979, MLS001335980, R7500_SIGMA, R9629_SIGMA, R9633_SIGMA, W379301_ALDRICH, D-(−)-Ribose, CHEBI:47013, CID5779, EINECS 200-059-4, AI3-52667, BRN 1723081

Molecular Formula:	C₅H₁₀O₅	Molecular Weight:	150.129900 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: HMFHBZSHGGEWLO-SOOFDHNKSA-N

• Decitabine

IUPAC Name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one | CAS Registry Number: 2353-33-5
Synonyms: Dezocitidine, Dacogen, 5-Aza-2'-deoxycytidine, AzadC, 5-Azadeoxycytidine, 5-aza-CdR, 5-aza-dC, Dacogen (TN), 2'-Deoxy-5-azacytidine, 5A2dc, 5-aza-2-deoxycytidine, 5-AZAdC, NCGC_5ADOC, Decitabine (USAN/INN), MolMap_000063, MLS001332587, MLS001332588, A3656_SIGMA, 5-Aza-2′-Deoxycytidine, 5-Deoxy-2′-azacytidine

Molecular Formula:	C₈H₁₂N₄O₄	Molecular Weight:	228.205280 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: XAUDJQYHKZQPEU-KVQBGUIXSA-N

• Demecolcine

IUPAC Name: 1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one | CAS Registry Number: 477-30-5
Synonyms: colcemid, Colchamine, Demecolcin, Desmecolcine, Kolchamin, Kolkamin, Omaine, Methylcolchicine, Omain, Substance F, Reichstein's F, (-)-Demecolcine, (-)-Colchamine, Kolchicin [Czech], Santavy's substance F, Deacetylmethylcolchicine, Desacetylmethylcolchicine, N-Desacetylmethylcolchicine, Demecolcinum [INN-Latin], Deacetyl-N-methylcolchicine

Molecular Formula:	C₂₁H₂₅NO₅	Molecular Weight:	371.426900 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: NNJPGOLRFBJNIW-UHFFFAOYSA-N

• Diethyl-D-(-)-Tartrate

IUPAC Name: diethyl (2R,3S)-2,3-dihydroxybutanedioate | CAS Registry Number: 13811-71-7
Synonyms: DIETHYL-D-TARTRATE, Diethyl 2,3-dihydroxysuccinate, ZINC01648297, Butanedioic acid, 2,3-dihydroxy-, diethyl ester, 87-91-2, 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

• Docetaxel

Synonyms: docetaxel, Taxotere, Docetaxol, Docetaxel anhydrous, nchembio853-comp8, Docetaxel, Trihydrate, nchembio.2007.34-comp7, 01885_FLUKA, XRP-6976L, ANX-514, SDP-014, DB01248, NSC-628503, RP-56976, SL-00678, C11231, TXL, (2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate

Molecular Formula:	C₄₃H₅₃NO₁₄	Molecular Weight:	807.879220 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	14

InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N

• Duloxetine HCL

IUPAC Name: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine hydrochloride | CAS Registry Number: 136434-34-9
Synonyms: Cymbalta, Duloxetine HCl, Ariclaim, Xeristar, Yentreve, Cymbalta (TN), DULOXETINE HYDROCHLORIDE, C18H19NOS.HCl, Duloxetine hydrochloride [USAN], MLS001401452, Duloxetine hydrochloride (JAN/USAN), CPD000469136, SAM001246523, SMR000469136, LS-172959, LY-248686, LY-264453, D01179, 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, hydrochloride, (gammaS)-, (+)-N-methyl-gamma-(1-napthlenloxy)-2-thiophenepropan-amine hydrochloride

Molecular Formula:	C₁₈H₂₀ClNOS	Molecular Weight:	333.875500 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: BFFSMCNJSOPUAY-LMOVPXPDSA-N

• Duloxetine Hydrochloride

IUPAC Name: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine | CAS Registry Number: 116539-59-4
Synonyms: duloxetine, Cymbalta, (S)-Duloxetine, Duloxetine HCl, (+-)-Duloxetine, Duloxetine [INN:BAN], duloxetine, (+)-isomer, C18H19NOS, MLS000758267, MLS001423946, DULOXETINE HYDROCHLORIDE, CHEBI:36795, HSDB 7368, LY 248686, PDSP1_000969, PDSP1_001385, PDSP2_000953, PDSP2_001369, DB00476, NCGC00164559-01

Molecular Formula:	C₁₈H₁₉NOS	Molecular Weight:	297.414560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-N

• Dutasteride

IUPAC Name: (1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide | CAS Registry Number: 164656-23-9
Synonyms: Avodart, Dutasteride [USAN], C27H30F6N2O2, GG 745, DB01126, GI 198745, LS-173584, (5alpha,17beta)-N-(2,5-Bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide, alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide, (1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide, 1H-Indeno(5,4-f)quinoline-7-carboxamide, N-(2,5-bis(trifluoromethyl)phenyl)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-

Molecular Formula:	C₂₇H₃₀F₆N₂O₂	Molecular Weight:	528.529719 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: JWJOTENAMICLJG-VYZSUTEISA-N

• Enocitabine

IUPAC Name: N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]docosanamide | CAS Registry Number: 55726-47-1
Synonyms: enocitabine, Sunrabin, sunrabim, behenoyl ara-C, Sunrabin (TN), BHAC, Enocitabine [INN:JAN], Enocitabinum [INN-Latin], N(4)-behenoyl ara-C, Behenoylcytosine arabinoside, BH-AC, Enocitabina [INN-Spanish], Enocitabine (JAN/INN), C31H55N3O6, N(sup 4)-Behenoylcytosine arabinoside, NSC-239336, BRN 0772101, NSC 239336, NCGC00167515-01, LS-63369

Molecular Formula:	C₃₁H₅₅N₃O₆	Molecular Weight:	565.784900 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: SAMRUMKYXPVKPA-VFKOLLTISA-N

• Ergosterol

IUPAC Name: (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol | CAS Registry Number: 57-87-4
Synonyms: ERGOSTEROL, Provitamin D2, Ergosterin, 47130U_SUPELCO, E6510_SIGMA, MEGxm0_000450, 45480_FLUKA, 5,7,22-Ergostatrien-3beta-ol, ACon0_000429, ACon1_000637, CHEBI:16933, AIDS064232, AIDS-064232, Ergosta-5,7,22E-trien-3beta-ol, NSC62791, CID444679, LMST01030093, ZINC04084618, 3beta-Hydroxy-5,7,22-ergostatriene, NCGC00168889-01

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

InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N

• Esculin

IUPAC Name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one | CAS Registry Number: 531-75-9
Synonyms: aesculin, Esculoside, Enallachrome, Polychrome, Bicolorin, Crataegin, Esculine, Polychrom, Escosyl, Vitamin C2, Spectrum_000361, Esculetin 6-O-glucoside, Spectrum2_000576, Spectrum3_000731, Spectrum4_001923, Spectrum5_000845, Esculetin 6-b-D-glucoside, BSPBio_002282, KBioGR_002266, KBioSS_000841

Molecular Formula:	C₁₅H₁₆O₉	Molecular Weight:	340.282140 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	9

InChIKey: XHCADAYNFIFUHF-TVKJYDDYSA-N

• Estramustine

IUPAC Name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate | CAS Registry Number: 2998-57-4
Synonyms: estramustine, Estramustine (USAN/INN), CHEBI:4868, LEO 275, NSC89201, CID259331, LMST02010038, Estradiol 3-[bis(2-chloroethyl)carbamate], NCGC00164581-01, NCI60_041982, Estradiol, 3-[bis(2-chloroethyl)carbamate], RO 21-8837, C11228, D04066, Estradiol 3-(N,N-bis(2-chloroethyl)carbamate), 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate), 17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate], (17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate], Estra-1,3,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)-

Molecular Formula:	C₂₃H₃₁Cl₂NO₃	Molecular Weight:	440.403140 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: FRPJXPJMRWBBIH-RBRWEJTLSA-N

• Finasteride

IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide | CAS Registry Number: 98319-26-7
Synonyms: finasteride, Propecia, Proscar, Chibro-Proscar, Finastid, Prostide, Finpecia, Eucoprost, Propeshia, Andozac, Prodel, Chibro Proscar, Propecia (TN), Proscar (TN), Finasteridum [INN-Latin], Finasterida [INN-Spanish], Finasteride (USP/INN), Prestwick0_000717, Prestwick1_000717, Prestwick2_000717

Molecular Formula:	C₂₃H₃₆N₂O₂	Molecular Weight:	372.544140 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N

• Flurocitabine

Synonyms: AAFC, Flurocitabine (USAN/INN), CHEBI:552683, CID3034016, NSC-166641, D04233

Molecular Formula:	C₉H₁₀FN₃O₄	Molecular Weight:	243.191803 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	8

InChIKey: PAYBYKKERMGTSS-MNCSTQPFSA-N