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• 4-Hydroxydebrisoquine

IUPAC Name: 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide | CAS Registry Number: 59333-79-8
Synonyms: 4-Hydroxydebrisoquin, MolPort-000-004-116, (+/-)-4-HYDROXYDEBRISOQUIN, CID107669, NCGC00165937-01, Ro 03,7594, 4-Hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboximidamide, 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-4-hydroxy-

Molecular Formula:	C₁₀H₁₃N₃O	Molecular Weight:	191.229720 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: AKFURXZANOMQBD-UHFFFAOYSA-N

• (S)-Oxybutynin

IUPAC Name: 4-(diethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate | CAS Registry Number: 119618-22-3
Synonyms: oxybutynin, Esoxybutynin [INN], Lopac-O-2881, MolPort-003-849-740, CID206530, NCGC00015767-01, NCGC00015767-02, NCGC00016583-01, CAS-1508-65-2

Molecular Formula:	C₂₂H₃₁NO₃	Molecular Weight:	357.486440 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: XIQVNETUBQGFHX-JOCHJYFZSA-N

• (R)-(+)-Carvedilol

IUPAC Name: (2R)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol | CAS Registry Number: 95093-99-5
Synonyms: carvedilol, CID185394

Molecular Formula:	C₂₄H₂₆N₂O₄	Molecular Weight:	406.474240 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: OGHNVEJMJSYVRP-QGZVFWFLSA-N

• 4-(2'-Bromoethyl)-1,3-Dihydro-2h-Indole-2-One

IUPAC Name: 4-(2-bromoethyl)indol-2-one | CAS Registry Number: 120427-96-5
Synonyms: 4-(2-BROMOETHYL)-2-OXOINDOLE, ACMC-20a6ap, CTK0H4328, ANW-59087, ZINC64033844, AKOS016002212, MB07625, SC-19030, AX8089807

Molecular Formula:	C₁₀H₈BrNO	Molecular Weight:	238.080 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: KEFXEJHKEJPEOB-UHFFFAOYSA-N

• 1-(2,4-Difluoro Phenyl)-2-(1H-1,2,4-Triazole-1YL) Ethanone

IUPAC Name: 1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone | CAS Registry Number: 86404-63-9
Synonyms: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, 2',4'-DIFLUORO-2-(1H-1,2,4-TRIAZOL-1-YL)ACETOPHENONE, 1-(2,4-DIFLUOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)-ETHANONE, AG-H-48437, 2-(1H-1,2,4-Triazol-1-yl)-2',4'-difluoroacetophenone, 1-(2,4-Difluorobenzoylmethyl)-1H-1,2,4-triazole, F2158-0485, 2',4'-Difluoro-2-(1,2,4-triazole)-1-yl acetophenone, 2',4'-Difluoro-2-(1H-1,2,4-Triazolyl) acetophenone, Ethanone, 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-, ZINC04008794, PubChem7481, AC1LBS6W, SureCN76005, ACMC-209q9o, UNII-HXI8R9R915, MLS000681496, 636886_ALDRICH, CHEMBL2063495, MolPort-002-200-359

Molecular Formula:	C₁₀H₇F₂N₃O	Molecular Weight:	223.178886 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: XCHRPVARHBCFMJ-UHFFFAOYSA-N

• 6-Methoxy naphthalene acetic acid

IUPAC Name: 2-(6-methoxynaphthalen-2-yl)acetic acid | CAS Registry Number: 23981-47-7
Synonyms: 6-MNA cpd, 6MNA, 6-Methoxy-2-naphthylacetic acid, 6-MNAA, 6-Methoxy-2-naphthaleneacetic acid, 6-Methoxynaphthalene-2-acetic acid, CHEBI:35628, EINECS 245-967-1, BRL 10720, (6-methoxy-2-naphthyl)acetic acid, C13H12O3, 6-Metossi-2-naphtil acetico [Italian], BRN 2371586, (6-methoxynaphthalen-2-yl)acetic acid, 2-NAPHTHALENEACETIC ACID, 6-METHOXY-, LS-94331, 3-10-00-01106 (Beilstein Handbook Reference)

Molecular Formula:	C₁₃H₁₂O₃	Molecular Weight:	216.232580 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N

• 8-Chloro-10,11-dihydro-4-aza-5H-dibenzo-(a,d)cycloheptan-5-one

IUPAC Name: 8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-one | CAS Registry Number: 31251-41-9
Synonyms: 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-one, 8-Chloro-10,11-dihydro-4-aza-5H-dibenzo[a,d]cycloheptan-5-one, 8-Chloro-10,11-dihydro-4-aza-5H-benzo[A,D] cycloheptan-5-one, 8-Chloro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(6H)-one, 8-chloro-5,6-dihydro-11h-benzo(5,6)cyclohepta(1,2-b)pyridin-11-one, PubChem2463, SureCN3839936, BEN024, CTK6H2015, MolPort-003-845-799, ANW-58726, ZINC02569976, AKOS005067771, AG-C-31776, AG-F-03682, AC-15890, AK-72504, TL8006452, WT-130554, FT-0638960

Molecular Formula:	C₁₄H₁₀ClNO	Molecular Weight:	243.688300 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: WMQNOYVVLMIZDV-UHFFFAOYSA-N

• 3,3',5,5'-Tetraiodo-L-Thyronine

IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid | CAS Registry Number: 51-48-9
Synonyms: L-thyroxine, levothyroxine, thyroxine, synthroid, thyroxin, Thyroxine iodine, Levothyroxin, Thyreoideum, Thyratabs, Thyroxinal, Thyrax, Tetraiodothyronine, Thyroxine (l), L-Thyroxin, (-)-Thyroxine, Thryroxine, l-, Laevothyroxinum, Thyroxine (VAN), DL-Thyroxin, Tetramet

Molecular Formula:	C₁₅H₁₁I₄NO₄	Molecular Weight:	776.870020 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N

• (3,4-Dihydroxyphenyl)glycol

IUPAC Name: 4-(1,2-dihydroxyethyl)benzene-1,2-diol | CAS Registry Number: 28822-73-3
Synonyms: DOPEG, 3,4-Dihydroxyphenylglycol, Dihydroxyphenylethylene glycol, dl-3,4-Dihydroxyphenylglycol, D9753_SIGMA, DL-3,4-Dihydroxyphenyl glycol, 3,4-Dihydroxyphenylethyleneglycol, CID91528, NSC92532, EINECS 249-260-9, NSC 92532, DL-beta,3,4-Trihydroxyphenethyl alcohol, (1)-4-(1,2-Dihydroxyethyl)pyrocatechol, 1-(3,4-Dihydroxyphenyl)ethane-1,2-diol, 4-(1,2-Dihydroxyethyl)-1,2-benzenediol, ST5437420, 1,2-Benzenediol, 4-(1,2-dihydroxyethyl)-, C05576, DL-alpha,beta,3,4-Tetrahydroxyphenethyl alcohol, 1,2-Benzenediol, 4-(1,2-dihydroxyethyl)-, (.+/-.)-

Molecular Formula:	C₈H₁₀O₄	Molecular Weight:	170.162600 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	4

InChIKey: MTVWFVDWRVYDOR-UHFFFAOYSA-N

• 4,5,6,7-Tetrahydrothieno[3,2-c]PyridineHydrochloride

IUPAC Name: 4,5,6,7-tetrahydrothieno[3,2-c]pyridin-1-ium chloride | CAS Registry Number: 28783-41-7
Synonyms: EINECS 249-220-0, 4,5,6,7-Tetrahydrothieno(3,2-c)pyridinium chloride

Molecular Formula:	C₇H₁₀ClNS	Molecular Weight:	175.679000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: QMXCTKPNQFJZGK-UHFFFAOYSA-N

• 2-(2,4-Difluoro Phenyl)-1-(1H-1,2,4-Triazole-1YL)-(2,3 Epoxy Propane Methane) Sulfonate

IUPAC Name: 2-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole;methanesulfonic acid | CAS Registry Number: 86386-77-8
Synonyms: CTK3E7788, AG-H-48321, A841628, 1-[2-(2,4-Difluorophenyl)-2,3-Epoxypropyl]-1H-1,2,4-Triazole Methanesulfonate;, 2-[[2-(2,4-difluorophenyl)-2-oxiranyl]methyl]-1,3-dihydro-1,2,4-triazole; methanesulfonic acid, 2-[[2-[2,4-bis(fluoranyl)phenyl]oxiran-2-yl]methyl]-1,3-dihydro-1,2,4-triazole; methanesulfonic acid

Molecular Formula:	C₁₂H₁₅F₂N₃O₄S	Molecular Weight:	335.327006 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: CUJRNWOTYDZZKL-UHFFFAOYSA-N

• 2-(2-(3(S)-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)- 3-hydroxypropyl)phenyl)-2-propanol

IUPAC Name: (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol | CAS Registry Number: 142569-70-8
Synonyms: SureCN201921, 2-(2-(3(S)-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxypropyl)phenyl)-2-propanol, ANW-45479

Molecular Formula:	C₂₉H₂₈ClNO₂	Molecular Weight:	457.991120 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: ZSHIDKYITZZTLA-NDEPHWFRSA-N

• 1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole

IUPAC Name: N,N-dimethyl-3-[1-(phenylmethyl)indazol-3-yl]oxypropan-1-amine | CAS Registry Number: 642-72-8
Synonyms: Benzidamine, BENZYDAMINE, Apo-Benzydamine, Benzidamina [DCIT], Benzydamine (INN), Apo-Benzydamine (TN), Benzydaminum [INN-Latin], Bencidamina [INN-Spanish], Benzydamine [INN:BAN], Prestwick0_000297, Prestwick1_000297, Prestwick2_000297, Prestwick3_000297, Benzydamine Monohydrochoride, BSPBio_000234, SPBio_002453, BPBio1_000258, C19H23N3O, EINECS 211-388-8, ALD-N036533

Molecular Formula:	C₁₉H₂₃N₃O	Molecular Weight:	309.405420 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: CNBGNNVCVSKAQZ-UHFFFAOYSA-N

• 2-[4-[4-[4-(hydroxydiphenylmethyl)-1-Piperidinyl]-1-Oxobutyl]phenyl]-2,2-Dimethylacetic Acid Methyl Ester

IUPAC Name: methyl 2-[4-[4-[4-[(4-hydroxyphenyl)-phenylmethyl]piperidin-1-yl]oxybutyl]phenyl]-2-methylpropanoate | CAS Registry Number: 154477-55-1
Synonyms: Methyl 2-(4-(4-((4-((4-hydroxyphenyl)(phenyl)methyl)piperidin-1-yl)oxy)butyl)phenyl)-2-methylpropanoate, CTK8B8441, ANW-60373, AKOS016003302, AK101235, KB-255058

Molecular Formula:	C₃₃H₄₁NO₄	Molecular Weight:	515.682940 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: UETFAILCJZLHOM-UHFFFAOYSA-N

• 5-Aminosalicylic Acid

IUPAC Name: 5-amino-2-hydroxybenzoic acid | CAS Registry Number: 89-57-6
Synonyms: mesalamine, Mesalazine, Pentasa, 5-Aminosalicylic acid, Asacol, Rowasa, Claversal, Salofalk, Canasa, Lialda, Mesalazina, Mesalazinum, Mesavance, Mezavant, m-Aminosalicylic acid, Mesasal, Apriso, Iialda, 5-Aminosalicylate, Mesalazine MMX

Molecular Formula:	C₇H₇NO₃	Molecular Weight:	153.135380 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: KBOPZPXVLCULAV-UHFFFAOYSA-N

• 2-Butyl-4-Chloro-1-[(2'-(1-H-Tetrazol-5-Yl)[1,1'-Biphenyl]-4-Yl)Methyl]-1-H-Imidazole-5-Carboxylic Acid

IUPAC Name: 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid | CAS Registry Number: 124750-92-1
Synonyms: Exp3174, EXP 3174, CHEBI:179510, MolPort-000-883-749, MolPort-003-848-421, EXP-3174, AKJ-91941, CID108185, PDSP1_000580, PDSP1_000581, PDSP1_001453, PDSP2_000578, PDSP2_001437, E-3174, LS-78208, CARBOXYLIC ACID METABOLITE (E-3174), C15554, L-158641, L001184, L-158,641

Molecular Formula:	C₂₂H₂₁ClN₆O₂	Molecular Weight:	436.894140 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N

• (S)-(-)-Carvedilol

IUPAC Name: (2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol | CAS Registry Number: 95094-00-1
Synonyms: carvedilol, CID185395

Molecular Formula:	C₂₄H₂₆N₂O₄	Molecular Weight:	406.474240 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: OGHNVEJMJSYVRP-KRWDZBQOSA-N

• 4-(3, 4 - Dichlorophenyl) - 3, 4 - Dihydro - 1 - (2h) - Naphthalenone

IUPAC Name: 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one | CAS Registry Number: 124379-29-9
Synonyms: 4-(3,4-Dichlorophenyl)-1-tetralone, 79560-19-3, 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one, SBB063227, AG-H-19142, 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone, 79836-44-5, 4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-one, 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphtalene-1-one, ACMC-20emtd, PubChem2561, AC1MWATD, SureCN260267, SureCN7736643, KSC377A8J, 1(2H)-Naphthalenone,4-(3,4-dichlorophenyl)-3,4-dihydro-, (4S)-, CTK2H7084, MolPort-003-846-595, ANW-51359, 4-(3,4-Dichloro Phenyl)-Tetralone

Molecular Formula:	C₁₆H₁₂Cl₂O	Molecular Weight:	291.171880 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: JGMBHJNMQVKDMW-UHFFFAOYSA-N

• (Z)-Capsaicin Civamide

IUPAC Name: (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | CAS Registry Number: 25775-90-0
Synonyms: Zucapsaicin, Capsaicin, Civamide, cis-Capsaicin, Civamide (Zucapsaicin), Tocris-0462, Tocris-0463, Zucapsaicin (USAN/INN), Zucapsaicin [USAN:INN], MLS000758306, MLS001423959, UNII-15OX67P384, C18H27NO3, CHEBI:241088, TNP00277, BRN 4261852, ZINC04468952, CID1548942, (Z)-8-Methyl-N-vanillyl-6-nonenamide, NCGC00016441-01

Molecular Formula:	C₁₈H₂₇NO₃	Molecular Weight:	305.411880 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N

• 1-(Mercaptomethyl)cyclopropyl acetic acid

IUPAC Name: 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid | CAS Registry Number: 162515-68-6
Synonyms: 2-[1-(Mercaptomethyl)cyclopropyl]acetic acid, 1-(Mercaptomethyl)cyclopropaneacetic Acid, SBB053445, AG-E-12320, 1-(Mercaptomethyl)cyclopropaneaceticacid, 1-(Mercaptomethyl)-Cyclopropaneacetic Acid, 2-(1-(mercaptomethyl)cyclopropyl)acetic acid, 2-[(sulfanylmethyl)cyclopropyl]acetic acid, ACMC-209doh, UNII-1X00T93WYX, KSC174S2B, Jsp003256, CTK0H4920, MolPort-001-767-786, AMX10105, ANW-21999, AKOS006379354, AM84551, MCULE-2805511819, 1-(Mercaptomethyl)cyclopropylacetic acid

Molecular Formula:	C₆H₁₀O₂S	Molecular Weight:	146.207400 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: VFAXPOVKNPTBTM-UHFFFAOYSA-N

• (4-Amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

IUPAC Name: (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid | CAS Registry Number: 66376-36-1
Synonyms: alendronate, ALENDRONIC ACID, Arendal, 1yhm, bisphosphonate, 65, Alendronic acid (INN), ALENDRONATE SODIUM, Acide alendronique [INN-French], Acido alendronico [INN-Spanish], Acidum alendronicum [INN-Latin], Alendronic acid [BAN:INN], Alendronic acid [INN:BAN], Oprea1_422906, SPECTRUM1505166, CHEBI:2567, CID2088, MK 217, AIDS112217, AIDS-112217, (4-Amino-1-hydroxybutylidene)bisphosphonic acid

Molecular Formula:	C₄H₁₃NO₇P₂	Molecular Weight:	249.096042 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	8

InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-N

• 4,5,6,7-Tetrahydro-[3,2,-c]Thieno Pyridine

IUPAC Name: 4,5,6,7-tetrahydrothieno[3,2-c]pyridine | CAS Registry Number: 54903-50-3
Synonyms: EINECS 259-389-2, 4,5,6,7-Tetrahydrothieno[3,2-c]pyridine, AS0127, CID3085076, 4,5,6,7-Tetrahydrothieno(3,2-c)pyridine, TL8003594

Molecular Formula:	C₇H₉NS	Molecular Weight:	139.218060 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: OGUWOLDNYOTRBO-UHFFFAOYSA-N

• 4-Aza-5a-Androstan-1-Ene-3-One-17b-Carboxylic Acid

IUPAC Name: (1R,3aS,3bS,5aR,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid | CAS Registry Number: 104239-97-6
Synonyms: 3-Oxo-4-aza-5|A-|Androst-1-ene-17|A-carboxylic Acid

Molecular Formula:	C₁₉H₂₇NO₃	Molecular Weight:	317.422580 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: FDESQZBVTKLIQN-JOVRCNNESA-N

• (4S)-3-[5-(4-Fluorophenyl)-1,5-dioxopenyl]-4-phenyl-2-oxazolidinone

IUPAC Name: 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione | CAS Registry Number: 189028-93-1
Synonyms: 3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-(4S)-2-oxazolidinone, (S)-1-(4-Fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione, Ezetimibe Intermediate-5, SureCN1177723, Jsp003882, CTK4D9991, MolPort-005-940-270, ACT07247, AMX10118, ANW-44831, SC3731, ZINC21999755, AKOS015896147, AC-1649, AG-E-37893, RL02399, AK-23669, KB-51840, FT-0648270, ST51053181

Molecular Formula:	C₂₀H₁₈FNO₄	Molecular Weight:	355.359623 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: XXSSRSVXDNUAQX-QGZVFWFLSA-N

• 4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indol-2-one

IUPAC Name: 4-(2-bromoethyl)-3-chloro-1,3-dihydroindol-2-one | CAS Registry Number: 120427-95-4
Synonyms: 4-(2-bromoethyl)-3-chloro-1,3-dihydro-2h-indol-2-one, SureCN4623982, 4-(2-bromoethyl)-3-chloro-1,3-dihydroindol-2-one, MolPort-009-198-279, SBB070925, AKOS015900583, LS40571, RL00853, AK-32980, AB1004801, KB-186253, FT-0650160, A804503, I14-0490, 4-(2-bromoethyl)-3-chloranyl-1,3-dihydroindol-2-one, 4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one, 4-2'-Bromoethyl-3-chloro-1,3-dihydro-2-indoline-2-one, 4-(2'-Bromoethyl)-3-chloro-1,3-dihydro-2H-Indole-2-one; 4-(2-Bromoethyl)-3-chloro-1H-Indole-2(3H)-one

Molecular Formula:	C₁₀H₉BrClNO	Molecular Weight:	274.541560 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: FUHGGNYHOLHJRR-UHFFFAOYSA-N

• 6,7-Dimethoxy-1-Veratrylisoquinoline

IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline | CAS Registry Number: 58-74-2
Synonyms: papaverine, Papaverin, Papanerine, Robaxapap, Papanerin, Pavabid, Cerespan, Ceraspan, Pavacot, Pavatym, Papaverine Hcl, Papaverina [Italian], Papaverine [BAN], Papaverinium chloride, Papavarine chlorhydrate, Papaverine chlorohydrate, Spectrum_000071, Prestwick0_000583, Prestwick1_000583, Prestwick2_000583

Molecular Formula:	C₂₀H₂₁NO₄	Molecular Weight:	339.385040 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N

• 3-Pyrrolidineacetamide, 1-[2-(2,3-Dihydro-5-Benzofuranyl)ethyl]-a,a-Diphenyl-,(3S)-

IUPAC Name: 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide | CAS Registry Number: 133099-04-4
Synonyms: Darifenacin, Enablex, Darifenacin (USAN/INN), STOCK6S-73577, CHEBI:391960, CID444031, DB00496, NCGC00168775-01, LS-187359, D03654, 2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-di(phenyl)acetamide, 2-{1-[2-(2,3-Dihydro-benzofuran-5-yl)-ethyl]-pyrrolidin-3-yl}-2,2-diphenyl-acetamide (Darifenacin)

Molecular Formula:	C₂₈H₃₀N₂O₂	Molecular Weight:	426.550000 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N

• 3-(Amino methyl)-5-methyl hexanoic acid (racemic)

IUPAC Name: 3-(aminomethyl)-5-methylhexanoic acid | CAS Registry Number: 130912-52-6
Synonyms: 3-(aminomethyl)-5-methylhexanoic acid, 128013-69-4, (+/-)-Pregabalin, AG-D-58125, 3-(aminomethyl)-5-methyl-hexanoic acid, Hexanoic acid,3-(aminomethyl)-5-methyl-, Pregabalin;, NCGC00095186-01, AC1NFWUF, PubChem15652, ACMC-20p1cu, ACMC-1CF05, CHEMBL88034, CTK4B5836, MolPort-000-000-622, ANW-51583, DNC011948, FC0023, STK894330, 3-(Aminomethyl)-5-methylhexanoicacid

Molecular Formula:	C₈H₁₇NO₂	Molecular Weight:	159.226080 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: AYXYPKUFHZROOJ-UHFFFAOYSA-N

• (+)-N,O-Di-Desmethyl Tramadol

IUPAC Name: 3-[(1R,2R)-1-hydroxy-2-(methylaminomethyl)cyclohexyl]phenol | CAS Registry Number: 144830-18-2
Synonyms: 138853-73-3, Di-N,O-demethyltramadol, SureCN13950721, rac N,O-Didesmethyl Tramadol, (+)-N,O-Didesmethyl Tramadol, CTK8E8492, (+/-)-N,O-Di-Desmethyl Tramadol, FT-0666700, FT-0666703, (1R-cis)-3-[1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]-phenol, 3-[(1R,2R)-1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]-phenol, cis-(+/-)-3-[1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol, Phenol, 3-[(1R,2R)-1-hydroxy-2-[(methylamino)methyl]cyclohexyl]-, rel-3-[(1R,2R)-1-Hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol, Phenol, 3-[1-hydroxy-2-[(methylamino)methyl]cyclohexyl]-, (1R-cis)-

Molecular Formula:	C₁₄H₂₁NO₂	Molecular Weight:	235.322040 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: CJXNQQLTDXASSR-OCCSQVGLSA-N

• (+)-Tramadol hydrochloride

IUPAC Name: (1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride | CAS Registry Number: 148229-78-1
Synonyms: tramadol hydrochloride, Bellatram, Contramal, Omnidol, Zumatran, Radol, Tadol, Tramadol HCl, Tramagetic, Tradonal, Tramadex, Tramazac, Dolana, Mabron, Trabar, Tramed, Tramol, Tridol, Tradol-Puren, cis-Tramadol hydrochloride

Molecular Formula:	C₁₆H₂₆ClNO₂	Molecular Weight:	299.836140 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: PPKXEPBICJTCRU-XMZRARIVSA-N

• (3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid

IUPAC Name: sodium;(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate | CAS Registry Number: 155229-75-7
Synonyms: FLUVASTATIN SODIUM, Lescol, Fluvastatin (sodium), 93957-55-2, Fluvastatin sodium salt, Sri-62320, Canef, Fractal, Lipaxan, Vastin, Locol, CHEBI:77602, KS-1062, Lescol XL, XU 62-320, XU-62-320, C24H25FNNaO4, DSSTox_CID_24758, DSSTox_RID_80451, DSSTox_GSID_44758

Molecular Formula:	C₂₄H₂₅FNNaO₄	Molecular Weight:	433.455 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: ZGGHKIMDNBDHJB-NRFPMOEYSA-M

• 4-Hydrazino-N-methylbenzeneethanesulfonamide hydrochloride

IUPAC Name: 2-(4-hydrazinylphenyl)-N-methylethanesulfonamide;hydrochloride | CAS Registry Number: 42381-27-1
Synonyms: 2-(4-Hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride, PubChem10110, SureCN2869306, CTK8B6225, ANW-53019, AKOS015999778, AK-94066, KB-192617, 4-Hydrazinyl-N-methylbenzeneethanesulfonamide Hydrochloride, p-[|A-(Methylsulfonamido)ethyl]phenylhydrazine Hydrochloride

Molecular Formula:	C₉H₁₆ClN₃O₂S	Molecular Weight:	265.760240 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: FBEZCMODXDNUHH-UHFFFAOYSA-N

• 4'-Hydroxydiclofenac

IUPAC Name: 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid | CAS Registry Number: 64118-84-9
Synonyms: 4′-OHD, 4'-Hydroxy Diclofenac, 4'-HYDROXY-DICLOFENAC, H3661_SIGMA, Diclofenac, 4′-Hydroxy-, CHEBI:223192, MolPort-003-847-739, BRN 4198042, CID116545, IN1359, LS-11596, (o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid, C108036, Acetic acid, (o-(2,6-dichloro-4-hydroxyanilino)phenyl)-, Benzeneacetic acid, 2-((2,6-dichloro-4-hydroxyphenyl)amino)-, [2-(2,6-Dichloro-4-hydroxy-phenylamino)-phenyl]-acetic acid, 2-[((2′,6′-Dichloro-4′-hydroxy)phenyl)amino]benzeneacetic Acid

Molecular Formula:	C₁₄H₁₁Cl₂NO₃	Molecular Weight:	312.148040 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: KGVXVPRLBMWZLG-UHFFFAOYSA-N

• 2-Azaspiro-[4,5]-decan-3-one

IUPAC Name: 2-azaspiro[4.5]decan-3-one | CAS Registry Number: 64744-50-9
Synonyms: 2-azaspiro[4.5]decan-3-one, 553743_ALDRICH, 3-Azaspiro[4.5]decan-2-one, 2-AZASPIRO(4,5)DECAN-3-ONE, 4,4-Pentamethylene-2-pyrrolidinone, CID47457, BRN 0119500, 2-PYRROLIDONE,4,4-PENTAMETHYLENE, LS-22729, beta,beta-Pentamethylen-gamma-butyrolactam [German], 5-21-07-00071 (Beilstein Handbook Reference), InChI=1/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11

Molecular Formula:	C₉H₁₅NO	Molecular Weight:	153.221500 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: JAWPQJDOQPSNIQ-UHFFFAOYSA-N

• 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-

IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide | CAS Registry Number: 302962-49-8
Synonyms: Dasatinib, Sprycel, BMS Dasatinib, Dasatinib [USAN], Dasatinib (USAN), nchembio.117-comp11, SPRYCEL (TN), BMS-354825, BMS354825, BMS 354825, CHEBI:49375, NSC732517, CID3062316, DB01254, NSC-732517, NCGC00181129-01, BCB03_000715, LS-186641, LS-187028, LS-187773

Molecular Formula:	C₂₂H₂₆ClN₇O₂S	Molecular Weight:	488.005540 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	8

InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N

• 1h-Indole-5-Ethanesulfonamide, N-Methyl-3-(1-Methyl-4-Piperidinyl)-

IUPAC Name: N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide | CAS Registry Number: 121679-13-8
Synonyms: naratriptan, Amerge, Colatan, Naramig, UNII-QX3KXL1ZA2, CID4440, CHEBI:7478, C17H25N3O2S, DB00952, NCGC00181786-01, LS-83062, C07792, N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide, 1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-, N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide, N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide, InChI=1/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H

Molecular Formula:	C₁₇H₂₅N₃O₂S	Molecular Weight:	335.464300 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: AMKVXSZCKVJAGH-UHFFFAOYSA-N

• 3,7,11,15-Tetramethyl-2,6,10,14-Hexadecatetraenyl Pyrophosphate Ammonium Salt

IUPAC Name: phosphono [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate | CAS Registry Number: 6699-20-3
Synonyms: Geranylgeranyl pyrophosphate, Geranylgeranyl diphosphate, GGDP, GGPP, Geranylgeraniol diphosphate, Geranylgeraniol pyrophosphate, G6025_SIGMA, CHEBI:15831, trans-Geranylgeranyl pyrophosphate, all-trans-Geranylgeranyl pyrophosphate, (E,E,E)-Geranylgeranyl diphosphate, all-trans-Geranylgeranyl diphosphate, CID447277, LMPR0104010001, Geranylgeranyl pyrophosphate ammonium salt, trans,trans,trans-Geranylgeranyl diphosphate, trans,trans,trans-Geranylgeranyl pyrophosphate, C00353, Diphosphoric acid, mono(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl) ester, (E,E,E)-, GRG

Molecular Formula:	C₂₀H₃₆O₇P₂	Molecular Weight:	450.443162 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: OINNEUNVOZHBOX-QIRCYJPOSA-N