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• ABACAVIR SULFATE, NON-LABELED, 98%

IUPAC Name: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol | CAS Registry Number: 136470-78-5
Synonyms: abacavir, Ziagen, CHEBI:421707, UNII-WR2TIP26VS, Epzicom, 1592U89, Abacavir (INN), ABC, (+/-)-Abacavir, {(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, Abacavir [INN:BAN], AC1L9AXG, CHEMBL1380, Bio-0001, Ziagen (TM)(*Succinate salt*), NSC742406, ZINC02015928, DB01048, NCGC00164560-01, NCGC00164560-02

Molecular Formula:	C₁₄H₁₈N₆O	Molecular Weight:	286.332320 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N

• ABTS

IUPAC Name: (2E)-3-ethyl-2-[(Z)-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid | CAS Registry Number: 30931-67-0
Synonyms: 2,2'-Azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid, 2,2'-Azinodi-(3-ethylbenzothiazoline)-(6)-sulfonic acid, ammonium salt, 6-Benzothiazolesulfonic acid, 2,2'-azinobis(3-ethyl-2,3-dihydro-, diammonium salt, 28752-68-3

Molecular Formula:	C₁₈H₁₈N₄O₆S₄	Molecular Weight:	514.618720 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	10

InChIKey: ZTOJFFHGPLIVKC-YAFCTCPESA-N

• Abz-gly-4-nitro-phe-pro-oh

IUPAC Name: (2S)-1-[(2S)-2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid | CAS Registry Number: 67482-93-3
Synonyms: EINECS 266-699-1, 2-Aminobenzoylglycyl-4-nitrophenylalanyl-proline, 1-(N-(N-(2-Aminobenzoyl)glycyl)-4-nitro-L-phenylalanyl)-L-proline, L-Proline, 1-(N-(N-(2-aminobenzoyl)glycyl)-4-nitro-L-phenylalanyl)-, (3R-(3alpha,4abeta,5beta,6beta,6aalpha,10alpha,10abeta,10balpha))-

Molecular Formula:	C₂₃H₂₅N₅O₇	Molecular Weight:	483.473900 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	8

InChIKey: ZCZHTWBKBLMIQM-OALUTQOASA-N

• AC-DL-PHE-OH

IUPAC Name: 2-acetamido-3-phenylpropanoic acid | CAS Registry Number: 2901-61-3
Synonyms: N-Acetylphenylalanine, Afalanine, N-Acetyl-DL-phenylalanine, Ac-DL-Phe-OH, 2901-75-9, N-Acetyl-D,L-phenylalanine, 2-acetamido-3-phenylpropanoic acid, Afalaninum, Afalanina, L-Phenylalanine, N-acetyl-, Afalanine [INN], DL-N-Acetyl-3-phenylalanine, DL-Phenylalanine, N-acetyl-, DL-2-Acetamido-3-phenylpropionic acid, N-Acetyl-3-phenyl-DL-alanine, Afalaninum [INN-Latin], Afalanina [INN-Spanish], 2-(acetylamino)-3-phenylpropanoic acid, ACETYL-DL-PHENYLALANINE, CHEBI:21626

Molecular Formula:	C₁₁H₁₃NO₃	Molecular Weight:	207.225820 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: CBQJSKKFNMDLON-UHFFFAOYSA-N

• AC-TYR-OET

IUPAC Name: ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate | CAS Registry Number: 840-97-1
Synonyms: Ac-Tyr-OEt, Ethyl acetyltyrosine, ATEE, Ethyl acetyltyrosinate, acetyltyrosine ethyl ester, Ethyl N-acetyl-L-tyrosinate, N-Acetyltyrosine ethyl ester, A6751_SIGMA, Acetyl-L-tyrosine ethyl ester, N-Acetyl-L-tyrosyl ethyl ester, Ethyl N-alpha-acetyl-tyrosinate, CHEBI:28828, MolPort-003-925-163, CID13289, N-ACETYL-L-TYROSINE ETHYL ESTER, EINECS 212-663-5, L-Tyrosine, N-acetyl-, ethyl ester, NSC 64725, NSC 87506, ZINC01529249

Molecular Formula:	C₁₃H₁₇NO₄	Molecular Weight:	251.278380 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: SKAWDTAMLOJQNK-LBPRGKRZSA-N

• Acamprosate Calcium

IUPAC Name: calcium 3-acetamidopropane-1-sulfonate | CAS Registry Number: 77337-73-6
Synonyms: Campral, Acamprosate calcium, Alcomed, Sobriol, Aotal, Acamprosate, Campral EC, Campral (TN), Acamprosate calcium [USAN], Acamprosate calcium (USAN), 2C5H10NO4S.Ca, CHEBI:51042, EINECS 278-665-3, calcium acetylaminopropane sulfonate, CID155434, Calcium 3-(acetylamino)propane-1-sulfonate, Calcium(2+) 3-(acetylamino)propanesulphonate, N-acetylhomotaurine, calcium (2:1) salt, calcium bis(3-acetamidopropane-1-sulfonate), LS-120941

Molecular Formula:	C₁₀H₂₀CaN₂O₈S₂	Molecular Weight:	400.482400 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: BUVGWDNTAWHSKI-UHFFFAOYSA-L

• Acebutolol Hcl

IUPAC Name: N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide hydrochloride | CAS Registry Number: 34381-68-5
Synonyms: Acebutolol hydrochloride, Sectral, Prestwick_512, Sectral (TN), MLS000069553, MLS001076107, A3669_SIGMA, SPECTRUM1500665, CHEBI:2380, CID441307, Acebutolol hydrochloride (JP15/USP), NCGC00094830-01, NCGC00094830-02, NCGC00094830-03, NCGC00094830-04, SMR000058800, TL8002563, C07677, D00597, N-(3-Acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide

Molecular Formula:	C₁₈H₂₉ClN₂O₄	Molecular Weight:	372.886860 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	5

InChIKey: KTUFKADDDORSSI-UHFFFAOYSA-N

• Aceclofenac Bp98

IUPAC Name: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid | CAS Registry Number: 89796-99-6
Synonyms: Aceclofenac, Aceclofenac (TN), Aceclofenacum [Latin], Prestwick_772, Aceclofenaco [Spanish], Aceclofenac [BAN:INN], Aceclofenac (JAN/INN), Prestwick0_000175, Prestwick1_000175, Prestwick2_000175, Prestwick3_000175, BSPBio_000069, C16H13Cl2NO4, MLS001032069, MLS001304028, MLS002154226, SPBio_001990, BPBio1_000077, BB_SC-2095, CID71771

Molecular Formula:	C₁₆H₁₃Cl₂NO₄	Molecular Weight:	354.184720 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N

• Acefylline Piperazine (Oral/Sterile)

IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid; piperazine | CAS Registry Number: 18833-13-1
Synonyms: Epicophylline, Epicophylline (TN), ACEFYLLINE PIPERAZINE, Acefylline piperazine (INN), EINECS 227-160-6, D07062, 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid,compound with piperazine, 5690-66-4

Molecular Formula:	C₁₃H₂₀N₆O₄	Molecular Weight:	324.335700 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	8

InChIKey: SKKLFJHESZIVKT-UHFFFAOYSA-N

• Acemetacin

IUPAC Name: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid | CAS Registry Number: 53164-05-9
Synonyms: acemetacin, Rantudil, Acemetacinum, Aximeixin, Rheumibis, Acemix, Rantodil, Emflex, Rantudil (TN), Prestwick_669, Spectrum_000428, Acemetacine [INN-French], Acemetacinum [INN-Latin], Acemetacin (JAN/INN), Acemetacina [INN-Spanish], Prestwick0_000296, Prestwick1_000296, Prestwick2_000296, Prestwick3_000296, Spectrum2_001162

Molecular Formula:	C₂₁H₁₈ClNO₆	Molecular Weight:	415.823720 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: FSQKKOOTNAMONP-UHFFFAOYSA-N

• Acerola

IUPAC Name: [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol | CAS Registry Number: 4097-22-7
Synonyms: dideoxyadenosine, ddAdo, 2',3'-Dideoxyadenosine, ddA (Antiviral), ddA & GM-CSF, CCRIS 428, MLS001055366, D1285_SIGMA, NSC-98700, ADENOSINE, 2',3'-DIDEOXY-, EINECS 223-853-2, NSC 98700, AIDS000003, AIDS000887, C10H13N5O2, AIDS-000003, AIDS-000887, DRG-0039, NSC98700, BRN 0619924

Molecular Formula:	C₁₀H₁₃N₅O₂	Molecular Weight:	235.242520 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: WVXRAFOPTSTNLL-NKWVEPMBSA-N

• Acetic Acid, [(2-Furanylmethyl)thio], Methyl Ester

IUPAC Name: methyl 2-(furan-2-ylmethylsulfanyl)acetate | CAS Registry Number: 108499-33-8
Synonyms: ST50407322, Aceticacid, [(2-furanylmethyl)thio]-methylester, Acetic acid,2-[(2-furanylmethyl)thio]-, methyl ester, ZINC02581472, AC1ODXSO, ACMC-20f6v3, SureCN9195510, ACE025, CTK4A6068, methyl 2-(2-furylmethylthio)acetate, AKOS009144149, AG-D-24947, MCULE-9164054977, AC-20343, methyl 2-(furan-2-ylmethylsulfanyl)acetate, Acetic acid, [(2-furanylmethyl)thio]-, methyl ester, Acetic acid,[(2-furanylmethyl)thio]-, methyl ester (9CI); Methyl 2-(furfurylthio)acetate;Methyl 2-furanylmethylthioacetate

Molecular Formula:	C₈H₁₀O₃S	Molecular Weight:	186.228200 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: XPVNCXPHDABNLE-UHFFFAOYSA-N

• Acetoacet-2,5-Dimethoxyanilide

IUPAC Name: N-(2,5-dimethoxyphenyl)-3-oxobutanamide | CAS Registry Number: 6375-27-5
Synonyms: Acetoacet-2,5-dimethoxyanilide, 2',5'-Dimethoxyacetoacetanilide, Acetoacetyl-2,5-dimethoxyanilide, NSC50634, EINECS 228-936-7, Acetoacetanilide, 2',5'-dimethoxy-, NSC 50634, ZINC00282551, BAS 00441193, Butanamide, N-(2,5-dimethoxyphenyl)-3-oxo-, N-(2,5-dimethoxyphenyl)-3-oxobutanamide, ST5447066, Acetoacetanilide, 2',5'-dimethoxy- (8CI), N-(2,5-Dimethoxy-phenyl)-3-oxo-butyramide

Molecular Formula:	C₁₂H₁₅NO₄	Molecular Weight:	237.251800 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: PJFIAKRRJLGWMD-UHFFFAOYSA-N

• Acetone Cyanohydrine

IUPAC Name: 2-hydroxy-2-methylpropanenitrile | CAS Registry Number: 75-86-5
Synonyms: ACETONE CYANOHYDRIN, Acetone cyanhydrin, 2-Methyllactonitrile, 2-Hydroxyisobutyronitrile, Acetoncianidrina, Acetoncyanhydrin, Acetonkyanhydrin, 2-Cyano-2-propanol, Acetoncianhidrinei, Acetoncyaanhydrine, Acetonecyanhydrine, alpha-Hydroxyisobutyronitrile, acetone-cyanohydrin, 2-Hydroxy-2-methylpropanenitrile, 2-Propanone, cyanohydrin, Lactonitrile, 2-methyl-, 2-Cyano-2-hydroxypropane, Cyanhydrine d'acetone, USAF RH-8, Acetonkyanhydrin [Czech]

Molecular Formula:	C₄H₇NO	Molecular Weight:	85.104480 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: MWFMGBPGAXYFAR-UHFFFAOYSA-N

• Acetone Di-n-butyl Acetal

IUPAC Name: 1-(2-butoxypropan-2-yloxy)butane | CAS Registry Number: 141-72-0
Synonyms: 2,2-Dibutoxypropane, Acetone, dibutyl acetal, Acetone di-n-butylacetal, Acetone, dibutyl acetal (8CI), CID67335, NSC58115, EINECS 205-496-4, NSC 58115, 1,1'-(Isopropylidenebis(oxy))dibutane, AI3-28418, Butane, 1,1'-[(1-methylethylidene)bis(oxy)]bis-, Butane, 1,1'-((1-methylethylidene)bis(oxy))bis-

Molecular Formula:	C₁₁H₂₄O₂	Molecular Weight:	188.307060 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: CXBFTMAIVDLZLG-UHFFFAOYSA-N

• Acetonesemicarbazone

IUPAC Name: (propan-2-ylideneamino)urea | CAS Registry Number: 110-20-3
Synonyms: Acetone semicarbazone, Acetone, semicarbazone, 2-Propanone, semicarbazone, NSC 456, WLN: ZVMNUY1 & 1, NSC456, EINECS 203-746-7, Hydrazinecarboxamide, 2-(1-methylethylidene)-, AIDS166507, AIDS-166507, CID66965, BRN 0970110, ZINC03921319, AI3-00507, LS-13199, ST5409873, 4-03-00-00179 (Beilstein Handbook Reference)

Molecular Formula:	C₄H₉N₃O	Molecular Weight:	115.133760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: HQDAJGNZGNZGCO-UHFFFAOYSA-N

• Acetophenide

Synonyms: Deladroxone, Alphasone acetophenide, ALGESTONE ACETOPHENIDE, CHEBI:49327, CID5284538, 16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione, (4aR,4bS,6aS,6bS,8R,9aR,10aS,10bR)-6b-acetyl-4a,6a,8-trimethyl-8-phenyl-3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-tetradecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

Molecular Formula:	C₂₉H₃₆O₄	Molecular Weight:	448.593740 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: AHBKIEXBQNRDNL-FVCOMRFXSA-N

• Acetorphan

IUPAC Name: benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate | CAS Registry Number: 81110-73-8
Synonyms: Racecadotril, Retorphan, Sinorphan, ECADOTRIL, Prestwick_926, Racecadotril [INN], Prestwick0_000626, Prestwick1_000626, Prestwick2_000626, Prestwick3_000626, UNII-76K53XP4TO, BSPBio_000592, MLS000758279, MLS001423958, SPBio_002811, BPBio1_000652, C21H23NO4S, CID107751, NCGC00179511-01, CPD000449320

Molecular Formula:	C₂₁H₂₃NO₄S	Molecular Weight:	385.476620 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N

• Acid orange 3

IUPAC Name: sodium 2-(anilino)-5-(2,4-dinitroanilino)benzenesulfonate | CAS Registry Number: 6373-74-6
Synonyms: Amido yellow EA, Amido Yellow E, Derma Yellow P, Acid Yellow E, Fenalan Yellow E, Erio Yellow AEN, Airedale Yellow E, Solanile Yellow E, Superian Yellow R, Acid Orange 3, acid yellow e, Multacid Yellow 3R, Nylocrom Yellow 3R, Lissamine Yellow AE, Multicuer Brown MPH, Sellacid Yellow AEN, Polan Yellow E-3R, Fast Light Yellow E, Kiton Fast Yellow A, Tectilon Orange 3GT

Molecular Formula:	C₁₈H₁₃N₄NaO₇S	Molecular Weight:	452.373190 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	9

InChIKey: KKBFCPLWFWQNFB-UHFFFAOYSA-M

• Acipimox

IUPAC Name: 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid | CAS Registry Number: 51037-30-0
Synonyms: Olbetam, ACIPIMOX, Olbemox, Acipimox (INN/BAN), Acipimox [BAN:INN], Acipimoxum [INN-Latin], C6H6N2O3, BB_SC-2776, EINECS 256-928-3, 5-Methyl-2-pyrazincarbonsaeure-4-oxid, 5-Methylpyrazinecarboxylic acid 4-oxide, BRN 0777471, NCGC00160519-01, NCGC00160519-02, 5-Methyl-2-pyrazinecarboxylic acid 4-oxide, 5-methylpyrazine-2-carboxylic acid 4-oxide, LS-127587, 2-Pyrazinecarboxylic acid, 5-methyl-, 4-oxide, D07190, K 9321

Molecular Formula:	C₆H₆N₂O₃	Molecular Weight:	154.123440 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N

• Aclarubicin

IUPAC Name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate | CAS Registry Number: 57576-44-0
Synonyms: aclarubicin, Aclacinomycin A, Aclaplastin, Aclacinon, Jaclacin, Aclacin, Spartanamicin B, Spectrum_000467, Spectrum2_001934, Spectrum4_000768, Spectrum5_001041, Aclarubicin (USAN/INN), KBioGR_001156, KBioSS_000947, SPBio_001967, KBio2_000947, KBio2_003515, KBio2_006083, AIDS000124, AIDS-000124

Molecular Formula:	C₄₂H₅₃NO₁₅	Molecular Weight:	811.867920 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	16

InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N

• Aconitine

Synonyms: aconitine, CHEBI:2430, NSC56464, STOCK1N-54397, CID245005, NCI60_004380, C06091, 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate, 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate

Molecular Formula:	C₃₄H₄₇NO₁₁	Molecular Weight:	645.737080 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	12

InChIKey: XFSBVAOIAHNAPC-XTHSEXKGSA-N

• AD-67

IUPAC Name: 2,2-dichloro-1-(1-oxa-4-azaspiro[4.5]decan-4-yl)ethanone | CAS Registry Number: 71526-07-3
Synonyms: AD-67 Antidote, 2,2-dichloro-1-(1-oxa-4-azaspiro[4.5]decan-4-yl)ethanone, 2,2-dichloro-1-(4-oxa-1-azaspiro[4.5]decan-1-yl)ethanone, 4-(Dichloroacetyl)-1-oxa-4-azaspiro(4.5)decane, 4-(Dichloroacetyl)-1-oxa-4-azaspiro[4.5]decane, AC1MQTW1, SureCN337653, DSSTox_CID_24575, DSSTox_RID_80324, DSSTox_GSID_44575, UNII-8N0LX6A687, MolPort-001-824-544, AD 67, MON 4660, MON-4660, Tox21_302257, AKOS015916415, MCULE-5385096346, NCGC00255842-01, AK128920

Molecular Formula:	C₁₀H₁₅Cl₂NO₂	Molecular Weight:	252.137600 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: QWWHRELOCZEQNZ-UHFFFAOYSA-N

• Adamantane-1-carboxamidine hydrochloride

IUPAC Name: adamantane-1-carboximidamide;hydrochloride | CAS Registry Number: 50417-14-6
Synonyms: Adamantane-1-carboximidamide Hydrochloride, AC1MBJC8, Ambpe2006409, SureCN1238887, adamantane-1-carboxamidine hcl, CHEMBL2041312, CTK7D1849, MolPort-000-000-431, CCG-1922, 1-adamantanecarbamidine hydrochloride, SBB095039, AKOS015844151, AG-A-94517, 1-adamantanecarboximidamide hydrochloride, 1-Adamantyl(Amino)Methaniminium Chloride, FT-0639900, C-5710, A828111, I14-27859

Molecular Formula:	C₁₁H₁₉ClN₂	Molecular Weight:	214.734960 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	1

InChIKey: OJNFQKIOKKMCIM-UHFFFAOYSA-N

• Adefovir

IUPAC Name: 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid | CAS Registry Number: 106941-25-7
Synonyms: ADEFOVIR, PMEA, Adefovir [USAN:INN], 9-PMEA, Adefovir (USAN/INN), 9-(2-Phosphonylmethoxyethyl)adenine, GS 393, C8H12N5O4P, 9-(2-phosphonomethoxyethyl)adenine, DRG-0156, N-(2-Phosphonylmethoxyethyl)adenine, GS 0393, 9-(2-(Phosphonomethoxy)ethyl)adenine, AIDS000048, AIDS-000048, CID60172, GS-0393, 9-(2-Phosphorylmethoxyethyl)adenine, 9-[2-Phosphonylmethoxyethyl]adenine, BRN 3561094

Molecular Formula:	C₈H₁₂N₅O₄P	Molecular Weight:	273.185741 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	9

InChIKey: SUPKOOSCJHTBAH-UHFFFAOYSA-N

• Adenosine-5'Triphosphate

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate | CAS Registry Number: 56-65-5
Synonyms: Adenosine triphosphate, Triphosphaden, Triphosaden, Myotriphos, Striadyne, Triadenyl, Glucobasin, Atriphos, Adephos, Adetol, Adynol, Atipi, adenylpyrophosphate, ATP (nucleotide), adenosine-5'-triphosphate, Adenylpyrophosphoric acid, Adenosine 5'-triphosphate, 1kxp, 1mau, 1maw

Molecular Formula:	C₁₀H₁₆N₅O₁₃P₃	Molecular Weight:	507.181023 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	18

InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N

• Adenosine-5-Diphosphate

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate | CAS Registry Number: 58-64-0
Synonyms: Adenosine diphosphate, ADP (nucleotide), Adenosine 5'-diphosphate, adenosine pyrophosphate, adenosine-5'-diphosphate, 1amw, 1lkx, 1ucn, 1xxi, 1yrs, 2bfr, H3adp, 5'-Adp, adenosine 5'-pyrophosphate, Formycin diphosphate, Adenosindiphosphorsaeure, 5'-Adenylphosphoric acid, adenosine-diphosphate, Adenosine-5'-diphosphat, a-ADP

Molecular Formula:	C₁₀H₁₅N₅O₁₀P₂	Molecular Weight:	427.201122 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	15

InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N

• Adriamycin

IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione | CAS Registry Number: 23214-92-8
Synonyms: doxorubicin, Adriblastina, Adriablastin, Adriblastin, Doxil, Adriacin, Rubex, Adriblas tina, Doxorubicin HCl, 14-Hydroxydaunomycin, Adriamycin PFS, Adriamycin RDF, 14-Hydroxydaunorubicine, Adriamycin semiquinone, Adriblastina (TN), nchembio809-comp5, DOXO, Doxorubicin Hydrochloride, Doxorubicine [INN-French], Doxorubicinum [INN-Latin]

Molecular Formula:	C₂₇H₂₉NO₁₁	Molecular Weight:	543.519260 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	12

InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N

• Afloqualone

IUPAC Name: 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4-one | CAS Registry Number: 56287-74-2
Synonyms: afloqualone, Arofuto, Afloqualon, Aroft, Airomate, Airomate (TN), Afloqualone [INN:JAN], Afloqualonum [INN-Latin], Afloqualona [INN-Spanish], Afloqualone (JP15/INN), C16H14FN3O, CID2040, HQ 495, BRN 0819769, HQ-495, LS-140303, D01638, 5-25-15-00102 (Beilstein Handbook Reference), 6-Amino-2-(fluoromethyl)-3-o-tolyl-4(3H)-chinazolinon, C033541

Molecular Formula:	C₁₆H₁₄FN₃O	Molecular Weight:	283.300263 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: VDOSWXIDETXFET-UHFFFAOYSA-N

• Aglepristone

IUPAC Name: (8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(Z)-prop-1-enyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one | CAS Registry Number: 124478-60-0
Synonyms: Alizine, Alizine (TN), Aglepristone (INN), D07096

Molecular Formula:	C₂₉H₃₇NO₂	Molecular Weight:	431.609580 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: RTCKAOKDXNYXEH-FWSJOHTJSA-N

• Alacepril

IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid | CAS Registry Number: 74258-86-9
Synonyms: alacepril, Cetapril, aracepril, Alaceprilum [Latin], Cetapril (TN), Alacepril [INN:JAN], Ambap5418, Alacepril (JP15/INN), C20H26N2O5S, NSC 338157, CID71992, DU 1219, DU-1219, BRN 3634372, LS-105750, D01900, 1-(D-3-Acetylthio-2-methylpropanoyl)-L-prolyl-L-phenylalanine, N-(2-((S)-3-Acetylthio-2-methylpropionyl)propyl)-3-phenylalanin, L-Phenylalanine, N-(1-(3-(acetylthio)-2-methyl-1-oxopropyl)-L-prolyl)-, (S)-, N-(1-((S)-3-Mercapto-2-methylpropionyl)-L-prolyl)-3-phenyl-L-alanine acetate (ester)

Molecular Formula:	C₂₀H₂₆N₂O₅S	Molecular Weight:	406.495840 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: FHHHOYXPRDYHEZ-COXVUDFISA-N

• Alantolactone

IUPAC Name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one | CAS Registry Number: 546-43-0
Synonyms: helenine, Eupatal, Alant camphor, Inula camphor, helenin, Elecampane camphor, Spectrum_000297, Spectrum2_000297, Spectrum3_001358, Spectrum4_001772, Spectrum5_000383, BSPBio_003175, KBioGR_002284, KBioSS_000777, SPECTRUM310010, NSC93131, SPBio_000234, CHEBI:2540, STOCK1N-11111, EINECS 208-899-3

Molecular Formula:	C₁₅H₂₀O₂	Molecular Weight:	232.318100 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N

• Alfacalcidol

IUPAC Name: (1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol | CAS Registry Number: 41294-56-8
Synonyms: alfacalcidol, 1alpha-Hydroxypregnacalciferol, LMST03020661, CID5284515, (1S,3R,5E,7Z)-9,10-secocholesta-5,7,10-triene-1,3-diol, (5E,7Z)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Molecular Formula:	C₂₇H₄₄O₂	Molecular Weight:	400.637060 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: OFHCOWSQAMBJIW-GITLSTMWSA-N

• Alfuzosin

IUPAC Name: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide | CAS Registry Number: 81403-80-7
Synonyms: alfuzosin, alphuzosine, Alfusosine, Xatral, Alfuzosine [French], Alfuzosinum [Latin], Alfuzosin (INN), Alfuzosina [Spanish], Xatral (TN), Alfuzosin Hydrochloride, Alfuzosin [INN:BAN], Prestwick0_000322, Prestwick1_000322, Prestwick2_000322, Prestwick3_000322, Spectrum2_000505, Spectrum3_001063, Spectrum4_001208, Spectrum5_000817, BSPBio_000323

Molecular Formula:	C₁₉H₂₇N₅O₄	Molecular Weight:	389.448780 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N

• Alfuzosin HCL

IUPAC Name: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide hydrochloride | CAS Registry Number: 81403-68-1
Synonyms: Uroxatral, Alfoten, Xatral, Urion, alfuzosin, Alfetim, Alfuzosin Hydrochloride, Xatral Retard, Xatral OD, Xatral SR, Xatral XL, Uroxatral (TN), Alfuzosin hydrochloride [USAN], C19H27N5O4, Alfuzosin hydrochloride (JAN/USAN), LS-70107, SL 77499-10, SL-77499, SL 77 499-10, SL-7749910

Molecular Formula:	C₁₉H₂₈ClN₅O₄	Molecular Weight:	425.909720 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	8

InChIKey: YTNKWDJILNVLGX-UHFFFAOYSA-N

• Alibendol

IUPAC Name: 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide | CAS Registry Number: 26750-81-2
Synonyms: Alibendolum [INN-Latin], Ambap5414, Alibendol [DCF:INN], Alibendol [INN:DCF], FC 54, C13H17NO4, EINECS 247-960-9, CID71916, BRN 2735959, NCGC00164629-01, LS-25268, TL8002126, 5-Allyl-N-(2-hydroxyethyl)-3-methoxysalicylamide, Benzamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-, m-Anisamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-, Hydroxy-2 methoxy-3 allyl-5 N-(beta-hydroxy ethyl)benzamide [French], m-Anisamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)- (8CI), Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-, Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)- (9CI)

Molecular Formula:	C₁₃H₁₇NO₄	Molecular Weight:	251.278380 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: UMJHTFHIQDEGKB-UHFFFAOYSA-N

• Alizapride

IUPAC Name: 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide | CAS Registry Number: 59338-93-1
Synonyms: Plitican, Vergentan, Limican, Liticum, Alizapride [INN], Plitican (TN), Alizapride (INN), Alizapridum [INN-Latin], Alizaprida [INN-Spanish], Ambap6304, EINECS 261-710-6, C16H21N5O2, BRN 6432438, DB01425, MS 5080, MS-5080, LS-41534, D07102, N-((1-Allyl-2-pyrrolidinyl)methyl)-6-methoxy-1H-benzotriazole-5-carboxamide, 1H-Benzotriazole-5-carboxamide, 6-methoxy-N-((1-(2-propenyl)-2-pyrrolidinyl)methyl)-

Molecular Formula:	C₁₆H₂₁N₅O₂	Molecular Weight:	315.370240 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: KSEYRUGYKHXGFW-UHFFFAOYSA-N

• Allyl Alcohol

IUPAC Name: prop-2-en-1-ol | CAS Registry Number: 107-18-6
Synonyms: ALLYL ALCOHOL, 2-Propen-1-ol, Vinylcarbinol, Allylic alcohol, 3-Hydroxypropene, Vinyl carbinol, Weed drench, 2-Propenol, Propenyl alcohol, Propenol, 2-Propenyl alcohol, Orvinylcarbinol, Allylalkohol, Aaalcool allilco, Alcool allylique, Allilowy alkohol, Allyl al, Shell unkrautted A, 1-Propen-3-ol, Propen-1-ol-3

Molecular Formula:	C₃H₆O	Molecular Weight:	58.079140 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N

• Allyl cyanoacetate

IUPAC Name: prop-2-enyl 2-cyanoacetate | CAS Registry Number: 13361-32-5
Synonyms: Cyanoacetic acid, allyl ester, 360961_ALDRICH, EINECS 236-423-4, Acetic acid, cyano-, 2-propenyl ester, BRN 1905818, ZINC02019683, ACETIC ACID, CYANO-, ALLYL ESTER, LS-11487, ST5410430, InChI=1/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H

Molecular Formula:	C₆H₇NO₂	Molecular Weight:	125.125280 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: WXKCRCGKCOKJEF-UHFFFAOYSA-N

• Aloe-emodine

IUPAC Name: 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione | CAS Registry Number: 481-72-1
Synonyms: Aloe-emodin, Aloe emodin, Rhabarberone, emodin, Aloeemodin, aloe emodine, EMODINE, 3-Hydroxymethylchrysazin, Ambap3320, 3-Hydroxymethylchrysazine, CCRIS 3526, MLS000697563, A7687_SIGMA, NSC 38628, NSC38628, EINECS 207-571-7, AIDS048396, 1,8-Dihydroxy-3-hydroxymethylanthraquinone, AIDS-048396, C15H10O5

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

InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N

• Alosetron hydrochloride

IUPAC Name: 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one hydrochloride | CAS Registry Number: 122852-69-1
Synonyms: Lotronex, alosetron, Alosetron HCl, Lotrpnex, Lotrpnex (TN), ALOSETRON HYDROCHLORIDE, Ambap2686, Alosetron [INN:BAN], alosetron monohydrochloride, Alosetron hydrochloride [USAN], C17H18N4O.HCl, C18H19N3O.HCl, HSDB 7055, MLS001401464, GR 68755c, Alosetron hydrochloride (USAN), GR-68755C, GR68755, CPD000469211, GR 68755

Molecular Formula:	C₁₇H₁₉ClN₄O	Molecular Weight:	330.811960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: FNYQZOVOVDSGJH-UHFFFAOYSA-N

• alpha,alpha,alpha',alpha'-Tetrachloro-2-xylene

IUPAC Name: 1,2-bis(dichloromethyl)benzene | CAS Registry Number: 25641-99-0
Synonyms: Benzene, 1,2-bis(dichloromethyl)-, 1,2-Bis(dichloromethyl)benzene, EINECS 247-159-4, .alpha.,.alpha.,.alpha.',.alpha.'-Tetrachloro-o-xylene, o-Xylene, alpha,alpha,alpha',alpha'-tetrachloro-

Molecular Formula:	C₈H₆Cl₄	Molecular Weight:	243.945240 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: UFJYKWQUTDGGPV-UHFFFAOYSA-N

• alpha,alpha,alpha,alpha',alpha'-Pentachloro-2-xylene

IUPAC Name: 1-(dichloromethyl)-2-(trichloromethyl)benzene | CAS Registry Number: 2741-57-3
Synonyms: CID75967, EINECS 220-371-4, NSC107974, NSC155825, 1-(Dichloromethyl)-2-(trichloromethyl)benzene, Alpha,alpha,alpha,alpha',alpha'-pentachloro-O-xylene, Benzene, 1-(dichloromethyl)-2-(trichloromethyl)-, o-Xylene, .alpha.,.alpha.,.alpha.,.alpha.',.alpha.'-pentachloro-

Molecular Formula:	C₈H₅Cl₅	Molecular Weight:	278.390300 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: UXMNSLMVCBBGCW-UHFFFAOYSA-N

• alpha,alpha-Dimethylbenzyl chloride

IUPAC Name: 2-chloropropan-2-ylbenzene | CAS Registry Number: 934-53-2
Synonyms: (1-Chloro-1-methylethyl)benzene, Benzene, (1-chloro-1-methylethyl)-, EINECS 213-284-8

Molecular Formula:	C₉H₁₁Cl	Molecular Weight:	154.636640 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: KPJKMUJJFXZGAX-UHFFFAOYSA-N

• alpha-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)-,[R-(E)]- Benzenepropanol

IUPAC Name: (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol | CAS Registry Number: 150026-75-8
Synonyms: SureCN9926899, 142569-70-8, AC-261, ZINC22009425, AKOS015851095, I14-14296, 2-[3-(R)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-propanol, (R)-|A-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol

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

InChIKey: ZSHIDKYITZZTLA-MGUPHCMFSA-N

• alpha-Allyl-L-Ala

IUPAC Name: (2S)-2-amino-2-methylpent-4-enoic acid | CAS Registry Number: 16820-25-0
Synonyms: 96886-55-4, (S)-2-Amino-2-methylpent-4-enoic acid, (S)-2-Amino-2-Methyl-4-Pentenoic Acid, (R)-2-Amino-2-Methyl-4-Pentenoic Acid, L-ALPHA-ALLYLALANINE, ALPHA-ALLYL-L-ALA, ALPHA-METHYL-L-ALLYLGLYCINE, (S)-(-)-ALPHA-ALLYLALANINE, MFCD00145248, 4-PENTENOIC ACID, 2-AMINO-2-METHYL-, (2S)-, AK103664, (2S)-2-amino-2-methylpent-4-enoic acid, (S)-(-)-2-AMINO-2-METHYL-4-PENTENOIC ACID, H-ALPHA-ALL-D-ALA-OH, 2-Allyl-D-alanine, AmbotzHAA5250, L-A-ALLYLALANINE, A-ALLYL-L-ALA, H-A-ALL-ALA-OH, (S)-A-ALLYLALANINE

Molecular Formula:	C₆H₁₁NO₂	Molecular Weight:	129.159 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: QMBTZYHBJFPEJB-LURJTMIESA-N

• alpha-Benzyl-D-Ala

IUPAC Name: (2R)-2-amino-2-methyl-3-phenylpropanoic acid | CAS Registry Number: 17350-84-4
Synonyms: ALPHA-METHYL-D-PHENYLALANINE, (R)-2-Amino-2-methyl-3-phenylpropanoic acid, (2R)-2-amino-2-methyl-3-phenylpropanoic acid, (S)-2-Amino-2- Methyl-3-Phenylpropanoic Acid, alpha-methyl-D-Phe, AmbotzHAA1001, (R)-2-amimo-2-methyl-3-phenylpropanoic acid, AC1ODZQS, a-methyl-d-phenylalanine, A-BENZYL-D-ALA, ALPHA-BENZYL-D-ALA, ALPHA-ME-D-PHE-OH, H-A-ME-D-PHE-OH, SureCN202327, H-D-(ME)PHE-OH, H-ALPHA-ME-D-PHE-OH, D-A-METHYLPHENYLALANINE, CTK7I3010, (R)-A-METHYLPHENYLALANINE, (R)-2-METHYLPHENYLALANINE

Molecular Formula:	C₁₀H₁₃NO₂	Molecular Weight:	179.215720 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: HYOWVAAEQCNGLE-SNVBAGLBSA-N

• alpha-Benzyl-L-Ala

IUPAC Name: (2S)-2-amino-2-methyl-3-phenylpropanoic acid | CAS Registry Number: 23239-35-2
Synonyms: alpha-methyl-L-phenylalanine, (S)-alpha-Methylphenylalanine, ALPHA-METHYLPHENALANINE, L-, Phenylalanine, alpha-methyl-, (S)-, SBB006742, AL580-1

Molecular Formula:	C₁₀H₁₃NO₂	Molecular Weight:	179.215720 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: HYOWVAAEQCNGLE-JTQLQIEISA-N

• Alpha-Bromo-4-Benzyloxypropiophenone

IUPAC Name: 2-bromo-1-[4-(phenylmethoxy)phenyl]propan-1-one | CAS Registry Number: 35081-45-9
Synonyms: 4'-Benzyloxy-2-bromopropiophenone, EINECS 252-351-6, NSC321048, TL8002614, 1-Propanone, 2-bromo-1-[4-(phenylmethoxy)phenyl]-

Molecular Formula:	C₁₆H₁₅BrO₂	Molecular Weight:	319.193100 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: LSQLSCUJBXFBRB-UHFFFAOYSA-N

• alpha-Chloro-4-(tert-pentyl)toluene

IUPAC Name: 1-(chloromethyl)-4-(2-methylbutan-2-yl)benzene | CAS Registry Number: 28162-11-0
Synonyms: P-t-amyl chlorobenzyl, TL8002240, Toluene, alpha-chloro-p-(1,1-dimethyl-propyl)-, Toluene, .alpha.-chloro-p-(1,1-dimethyl-propyl)-,

Molecular Formula:	C₁₂H₁₇Cl	Molecular Weight:	196.716380 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: GZSVKIJGGVPFGX-UHFFFAOYSA-N