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• 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-Methyl-5-nitro-1H-imidazole-2-methanol

IUPAC Name: (3-methyl-2-nitroimidazol-4-yl)methanol | CAS Registry Number: 936-05-0
Synonyms: EINECS 213-312-9, NSC307224, CID70292, BRN 0744944, 1-Methyl-2-hydroxymethyl-5-nitroimidazole, 2-Hydroxymethyl-1-methyl-5-nitroimidazole, Imidazole-2-methanol, 1-methyl-5-nitro-, LS-78759, 5-23-10-00550 (Beilstein Handbook Reference), 39070-14-9

Molecular Formula:	C₅H₇N₃O₃	Molecular Weight:	157.127380 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: WXSSUDRHAJTESR-UHFFFAOYSA-N

• 6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

IUPAC Name: 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid | CAS Registry Number: 129050-20-0
Synonyms: 6-FLUOROCHROMANE-2-CARBOXYLIC ACID, 99199-60-7, 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid, SBB053530, 6-FLUOROCHROMAN-2-CARBOXYLIC ACID, rac-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic Acid, 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 6-FLUORO-3,4-DIHYDRO-, ACMC-209uzd, ACMC-20mt3a, ACMC-20mt3b, SureCN908153, AGN-PC-00P2GZ, KSC174G8J, 2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-, (2S)-, 2H-1-Benzopyran-2-carboxylicacid, 6-fluoro-3,4-dihydro-, (2R)-, Jsp001786, CTK0H4384, 6-Fluorochromane-2-carboxylicacid, 129101-36-6, 129101-37-7

Molecular Formula:	C₁₀H₉FO₃	Molecular Weight:	196.175063 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: ZNJANLXCXMVFFI-UHFFFAOYSA-N

• 4-Hydroxymephenytoin

IUPAC Name: 5-ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione | CAS Registry Number: 61837-65-8
Synonyms: para-Hydroxymephenytoin, UC126_SIGMA, H146_SIGMA, 4-hydroxymephenytoin, (S)-isomer, NCGC00165917-01, C025687, ()-5-Ethyl-5-(4-hydroxyphenyl)-3-methylhydantoin, 5-Ethyl-5-(4-hydroxyphenyl)-3-methyl-2,4-imidazolidinedione, ()-5-Ethyl-5-(4-hydroxyphenyl)-3-methylimididazolidine-2,4-dione, 2,4-Imidazolidinedione, 5-ethyl-5-(4-hydroxyphenyl)-3-methyl-

Molecular Formula:	C₁₂H₁₄N₂O₃	Molecular Weight:	234.251160 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: OQPLORUDZLXXPD-UHFFFAOYSA-N

• (S)-Warfarin

IUPAC Name: 2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one | CAS Registry Number: 5543-57-7
Synonyms: warfarin, Coumafene, Prothromadin, Coumadin, Coumafen, Rattentraenke, Coumefene, Panwarfin, Rodafarin, Brumolin, Kypfarin, Rattunal, Solfarin, Warfarat, Dethmor, Dethnel, Kumader, Maveran, Ratorex, Kumadu

Molecular Formula:	C₁₉H₁₆O₄	Molecular Weight:	308.327940 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: QTXVAVXCBMYBJW-UHFFFAOYSA-N

• (+)-Quinidine

IUPAC Name: (S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol | CAS Registry Number: 56-54-2
Synonyms: quinidine, chinidinum, quinidina, Conchinine, Conquinine, Quinicardine, Quiniduran, Auriquin, Chinidin, Chinidine, Coccinine, Conchinin, Pitayine, Quinidex, beta-Quinine, Quinidine gluconate, Quinidine sulfate, Cin-Quin, (8R,9S)-Quinidine, Prestwick3_000280

Molecular Formula:	C₂₀H₂₄N₂O₂	Molecular Weight:	324.416760 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N

• (S)-(+)-2-Chlorophenylglycine methyl ester hydrochloride

IUPAC Name: methyl (2S)-2-amino-2-(2-chlorophenyl)acetate | CAS Registry Number: 141109-14-0
Synonyms: (S)-(+)-2-Chlorophenylglycine methyl ester, PubChem6252, SureCN5101666, AC-255, ZINC21983015, (S)-2-chlorophenylglycine methyl ester, AM84375, RP25728, AK-45098, KB-04966, L-(+)-2-Chlorophenylglycine methyl ester, FT-0082987, FT-0643322, (S)-Methyl 2-amino-2-(2-chlorophenyl)acetate, S01-0713

Molecular Formula:	C₉H₁₀ClNO₂	Molecular Weight:	199.634200 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: UTWOZNRDJNWTPS-QMMMGPOBSA-N

• 6-Biopterin

IUPAC Name: 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one | CAS Registry Number: 22150-76-1
Synonyms: biopterin, Pterin H B2, L-Erythro-Biopterin, CID444475, NSC339699, 4(3H)-Pteridinone, 2-amino-6-(L-erythro-1,2-dihydroxypropyl)-, 4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-, [S-(R*,S*)]-, BIO, H4B

Molecular Formula:	C₉H₁₁N₅O₃	Molecular Weight:	237.215340 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	7

InChIKey: LHQIJBMDNUYRAM-AWFVSMACSA-N

• 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile

IUPAC Name: 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile | CAS Registry Number: 103146-25-4
Synonyms: 4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile, AR-011/42531550, Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, Citadiol;, 4-(4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl)-3-(hydroxymethyl)benzonitrile, SureCN679, ACMC-1AK18, UNII-2FZ7LD4B44, CTK4A1779, MolPort-003-803-945, ANW-46813, SBB066257, AKOS015896132, AG-D-13446, AK-46285, KB-188678, TL8006120, FT-0651613, X4389, A800683

Molecular Formula:	C₂₀H₂₃FN₂O₂	Molecular Weight:	342.407223 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: GNULRNVWXYXBQY-UHFFFAOYSA-N

• 4-(CYCLOPROPYL CARBONYL)-a,a-DIMETHYL

IUPAC Name: 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid | CAS Registry Number: 162096-54-0
Synonyms: 4-(Cyclopropylcarbonyl)-a,a-dimethyl-Benzeneaceticacid, 2-(4-(cyclopropanecarbonyl)phenyl)-2-methylpropanoic acid, 4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid, PubChem18579, SureCN1502290, CTK8E9822, AKOS015911669, AC-18946, FT-0665390, A18269, I14-37936, 4-(Cyclopropylcarbonyl)-|A,|A-dimethylbenzeneacetic Acid

Molecular Formula:	C₁₄H₁₆O₃	Molecular Weight:	232.275040 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: LOWWEULESZKQRF-UHFFFAOYSA-N

• 17-Allylaminogeldanamycin

IUPAC Name: [(3R,5S,6R,7S,8E,10S,11S,12E,14E)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate | CAS Registry Number: 75747-14-7
Synonyms: Tanespimycin [USAN], 17-(Allylamino)geldanamycin, 17AAG, KOS-953, NSC 330507, Cp 127374, 17-Demethoxy-17-allylamino geldanamycin, 17-(Allylamino)-17-demethoxygeldanamycin, NSC-330507, NCGC00162425-01, LS-183128, Geldanamycin, 17-(Allylamino)-17-demethoxy-, Geldanamycin, 17-demethoxy-17-(2-propenylamino)-, AAG, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16- tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo(16.3.1)docosa- 1(21),4,6,10,18-penten-9-yl carbamate

Molecular Formula:	C₃₁H₄₃N₃O₈	Molecular Weight:	585.688420 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	9

InChIKey: AYUNIORJHRXIBJ-HTLBVUBBSA-N

• 6-Hydroxychlorzoxazone

IUPAC Name: 5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-one | CAS Registry Number: 1750-45-4
Synonyms: UC148_SIGMA, 5-Chloro-6-hydroxybenzoxazone, CID2734, NSC 24955, 5-Chloro-6-hydroxy-2-benzoxazolinone, NSC24955, BRN 0911674, 2(3H)-Benzoxazolone, 5-chloro-6-hydroxy-, 2-BENZOXAZOLINONE, 5-CHLORO-6-HYDROXY-, NCGC00165920-01, 5-Chloro-6-hydroxy-2(3H)-benzoxazolone, LS-42273, C039289, 2(3H)-Benzoxazolone, 5-chloro-6-hydroxy- (9CI)

Molecular Formula:	C₇H₄ClNO₃	Molecular Weight:	185.564560 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: AGLXDWOTVQZHIQ-UHFFFAOYSA-N

• 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

• 2,6-Diisopropyl Phenol

IUPAC Name: 2,6-di(propan-2-yl)phenol | CAS Registry Number: 2078-54-8
Synonyms: propofol, Diprivan, Disoprofol, Diisopropylphenol, 2,6-DIISOPROPYLPHENOL, Disoprivan, Propofolum, Dipravan, Fresofol, Ampofol, Aquafol, Recofol, Ivofol, Propofol Abbott, Propofol-Lipuro, Propofol Rovi, Propofol MCT, 2,6-Bis(1-methylethyl)phenol, Propofolum [Latin], Propofol Fresenius

Molecular Formula:	C₁₂H₁₈O	Molecular Weight:	178.270720 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: OLBCVFGFOZPWHH-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

• 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

• (+)-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

• 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

• 7-Ethoxycoumarin

IUPAC Name: 7-ethoxychromen-2-one | CAS Registry Number: 31005-02-4
Synonyms: 7-ETHOXYCOUMARIN, Herniarin, Ethylumbelliferone, E1379_SIGMA, 7-Ethoxy-1-benzopyran-2-one, CHEBI:28184, 2H-1-Benzopyran-2-one, 7-ethoxy-, 7-ethoxy-2H-1-benzopyran-2-one, EINECS 250-429-4, ZINC00057719, LS-193364, ST5306946, C11052, E-5002, C017299

Molecular Formula:	C₁₁H₁₀O₃	Molecular Weight:	190.195300 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N

• 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol

IUPAC Name: 8-chloro-11-(1-methylpiperidin-4-yl)-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ol | CAS Registry Number: 38089-93-9
Synonyms: 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-B]pyridin-11-ol, 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-5h-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ol, AGN-PC-00ITT0, SureCN4457894, CTK4H9303, MolPort-003-986-807, AKOS015964678, AG-F-34147, 11-Hydroxy-N-methyl Dihydro Loratadine, AK116495, U831, KB-200306, TL8002790, FT-0657832, 8-chloro-11-(1-methylpiperidin-4-yl)-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ol, 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol,8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-, 8-Chloro-11-(1-methylpiperidin-4-yl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol

Molecular Formula:	C₂₀H₂₃ClN₂O	Molecular Weight:	342.862420 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: HSLLZISLOQPUNP-UHFFFAOYSA-N

• 2-Cyano-3-OH-N-(4-trifluoromethylphenyl) crotonamide

IUPAC Name: (2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile | CAS Registry Number: 108605-62-5
Synonyms: Teriflunomide, Flucyamide, Teriflunomide [INN], Active metabolite of leflunomide, SU 20, C12H9F3N2O2, AIDS013145, AIDS-013145, HMR 1726, HMR-1726, A77 1726, RS 61980, SU-0020, A771726, LS-46899, RS-61980, A 771726, A-771726, 2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide, C072876

Molecular Formula:	C₁₂H₉F₃N₂O₂	Molecular Weight:	270.207270 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: SVEAYFSEBQSZJU-KHPPLWFESA-N

• 1'-Hydroxybufuralol

IUPAC Name: 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol | CAS Registry Number: 57704-16-2
Synonyms: MolPort-003-847-773, Ro 037410, Ro 03-7410, (+)-isomer, Ro 03-7410, (-)-isomer, CID162836, Ro 03-7410, Ro 03-7410, (+-)-isomer, NCGC00165923-01, C039685, 2,7-Benzofurandimethanol, alpha2-(((1,1-dimethylethyl)amino)methyl)-alpha7-methyl-

Molecular Formula:	C₁₆H₂₃NO₃	Molecular Weight:	277.358720 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: GTYMTYBCXVOBBB-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

• 5-Hydroxy-2-pyrazinecarboxylic acid

IUPAC Name: 6-oxo-1H-pyrazine-3-carboxylic acid | CAS Registry Number: 34604-60-9
Synonyms: 5-Hydroxypyrazinoic acid, 56350_FLUKA, 5-hydroxypyrazine-2-carboxylic acid, ALBB-005446, Pyrazinecarboxylic acid, 4,5-dihydro-5-oxo-

Molecular Formula:	C₅H₄N₂O₃	Molecular Weight:	140.096860 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: CGQFCIHUUCMACC-UHFFFAOYSA-N

• (+/-)-3-(aminomethyl)-5-Methylhexanoic Acid

IUPAC Name: 3-(aminomethyl)-5-methylhexanoic acid | CAS Registry Number: 128013-69-4
Synonyms: 3-(aminomethyl)-5-methylhexanoic acid, (+/-)-Pregabalin, 130912-52-6, 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

• 2-(2-Bromoethyl)Benzaldehyde

IUPAC Name: 2-(2-bromoethyl)benzaldehyde | CAS Registry Number: 22901-09-3
Synonyms: 2-(2-bromoethyl)benzaldehyde, TPC-I135, CID10656207, I01-1460

Molecular Formula:	C₉H₉BrO	Molecular Weight:	213.071160 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: PHDOYZATHWYOJK-UHFFFAOYSA-N

• (R)-Lansoprazole

IUPAC Name: 2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole | CAS Registry Number: 138530-94-6
Synonyms: (S)-Lansoprazole, Levolansoprazole, 138530-95-7, (-)-Lansoprazole, Levolansoprazole [INN], SureCN22366, UNII-FB55O16184, CTK8E9750, 1H-Benzimidazole, 2-[(R)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-, FT-0670722, A807399, UNII-0K5C5T2QPG component MJIHNNLFOKEZEW-VWLOTQADSA-N, 2-[(S)-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole, 2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole, 2-[(S)-[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfinyl]-1H-benzimidazole

Molecular Formula:	C₁₆H₁₄F₃N₃O₂S	Molecular Weight:	369.361470 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: MJIHNNLFOKEZEW-VWLOTQADSA-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-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

• 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