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• Deferasirox

IUPAC Name: 4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid | CAS Registry Number: 201530-41-8
Synonyms: Exjade, Deferasirox [INN], Exjade (TN), Deferasiroxum [INN-Latin], Deferasirox [USAN:INN], ICL670A, ICL 670, ICL 670A, ICL670, Deferasirox (JAN/USAN/INN), CHEBI:49005, CID5493381, DB01609, LS-186571, LS-187785, D03669, 4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid, 4-(3,5-Bis-(hydroxy-phenyl)-1,2,4)triazol-1-yl)-benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid, Benzoic acid, 4-(3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)-

Molecular Formula:	C₂₁H₁₅N₃O₄	Molecular Weight:	373.361500 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: FMSOAWSKCWYLBB-VBGLAJCLSA-N

• Dihydro-FK 506

Synonyms: Tsukubamycin B, Dihydro Tacrolimus, Dihydro FK-506

Molecular Formula:	C₄₄H₇₁NO₁₂	Molecular Weight:	806.034040 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	12

InChIKey: RQYGKZGKXDOUEO-WESPKWAGSA-N

• Dihydrocyclosporin A

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CAS Registry Number: 59865-15-5
Synonyms: DihydroCsA, Cyclosporin A der., AIDS081102, AIDS-081102, CID73258, Cyclosporin A, 6-((3R,4R)-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid)-, Cyclosporin A, 6-[(3R,4R)-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid]-

Molecular Formula:	C₆₂H₁₁₃N₁₁O₁₂	Molecular Weight:	1204.627120 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	12

InChIKey: TYFOVYYNQGNDKH-CJOIJTDBSA-N

• DIHYDROCYCLOSPORIN C

IUPAC Name: 24-tert-butyl-30-(1-hydroxyethyl)-33-(1-hydroxy-2-methylhexyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CAS Registry Number: 63556-15-0
Synonyms: Dihydrocyclosporin C, CID196411, Cyclosporin A, 6-((3R,4R)-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid)-7-L-threonine-, Cyclosporin A, 6-((R-(R*,R*))-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid)-7-L-threonine-

Molecular Formula:	C₆₂H₁₁₃N₁₁O₁₃	Molecular Weight:	1220.626520 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	13

InChIKey: HDCRMQFSACUFMR-UHFFFAOYSA-N

• DIHYDROCYCLOSPORIN D

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CAS Registry Number: 63775-91-7
Synonyms: Dihydrocyclosporin D, Cyclosporin A der., 2-Val-dihydrocyclosporin, 2-Valyl-dihydrocyclosporin, Dihydrocyclosporin, val(2)-, Cyclosporin, dihydro-2-valine-, AIDS081117, AIDS-081117, CID163017, MeBmt(6,7-dihydro)-1-Val-2-CsA, [MeBmt(6,7-dihydro)]1-[Val]2-Cyclosporin A, Cyclosporin A, 6-((3R,4R)-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid)-7-L-alanine-, Cyclosporin A, 6-((R-(R*,R*))-3-hydroxy-N,4-dimethyl-L-2-aminooctanoic acid)-7-L-valine-

Molecular Formula:	C₆₃H₁₁₅N₁₁O₁₂	Molecular Weight:	1218.653700 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	12

InChIKey: GEUKOOCPPICVTB-SMOCYEBVSA-N

• Dolutegravir

IUPAC Name: (4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[5,6]pyrazino[2,6-b][1,3]oxazine-9-carboxamide | CAS Registry Number: 1051375-16-6
Synonyms: S/GSK1349572, GSK1349572, GSK-1349572, GSK 1349572, CHEBI:76010, S-349572, Tivicay, Dolutegravir (USAN), Dolutegravir [USAN], (4r,12as)-N-(2,4-Difluorobenzyl)-7-Hydroxy-4-Methyl-6,8-Dioxo-3,4,6,8,12,12a-Hexahydro-2h-Pyrido[1',2':4,5]pyrazino[2,1-B][1,3]oxazine-9-Carboxamide, DLU, 3s3m, 3s3n, 3s3o, (4R,12aS)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,12,12a-tetrahydro-2H-pyrido[[?]:[?]]pyrazino[[?]][1,3]oxazine-9-carboxamide, SureCN82071, Dolutegravir [USAN:INN], cc-13, UNII-DKO1W9H7M1, QCR-34

Molecular Formula:	C₂₀H₁₉F₂N₃O₅	Molecular Weight:	419.378766 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N

• Doramapimod

IUPAC Name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea | CAS Registry Number: 285983-48-4
Synonyms: nchembio.162-comp7, BIRB-796, 1kv2, UNII-HO1A8B3YVV, Doramapimod (USAN/INN), BIRB 796, CID156422, DB03044, D03736, 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, B96, 1-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea, 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3(4-(2-morpholin-4-yl-ethoxy)naphthalen-1-yl)urea, 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea, Urea, N-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-N'-(4-(2-(4-morpholinyl)ethoxy)-1-naphthalenyl)-

Molecular Formula:	C₃₁H₃₇N₅O₃	Molecular Weight:	527.657180 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N

• Doxercalciferol

IUPAC Name: (1S,3S,4E)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,3-diol | CAS Registry Number: 54573-75-0
Synonyms: Hectorol, doxacalciferol, 1alpha-OHD2, 1-Hydroxyergocalciferol, 1alpha(OH)2D2, 1alpha-hydroxyvitamin D2, 1-alpha-Hydroxyvitamin D2, 1alpha-Hydroxyergocalciferol, 1 alpha-hydroxyergocalciferol, TSA 840, BRN 4716774, Draxis brand of 1 alpha-hydroxyergocalciferol, Bone Care brand of 1 alpha-hydroxyergocalciferol, C042533, 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1-alpha,3-beta,5Z,7E,22E)-, 125285-48-5, 87649-67-0

Molecular Formula:	C₂₈H₄₄O₂	Molecular Weight:	412.647760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: DAQLPCKTVQWADC-MEVDWTRGSA-N

• Doxorubicin hydrochloride

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 hydrochloride | CAS Registry Number: 25316-40-9
Synonyms: Adriamycin, Adriacin, Doxil, Rubex, Doxorubicin Hydrochloride, Adriamycin (TN), Adriacin (TN), Prestwick_188, Doxil (TN), Rubex (TN), ADRIAMYCIN, HYDROCHLORIDE, MLS000028393, MLS000049969, MLS000049970, MLS000049971, MLS000070047, MLS000392861, MLS000392871, MLS000392881, MLS000392891

Molecular Formula:	C₂₇H₃₀ClNO₁₁	Molecular Weight:	579.980200 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	12

InChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-N

• Egenine

IUPAC Name: 6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol | CAS Registry Number: 6883-44-9
Synonyms: (+)-Egenine, AC1LCRHL, AGN-PC-0021N2, CTK8F1454, (6r,8s)-6-[(5s)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-8-ol, 119736-64-0, AG-G-66260, (6S)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol, 6-(6-Methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrofuro[3,4-E][1,3]benzodioxol-8-ol, 6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol, Furo[3,4-e]-1,3-benzodioxol-8-ol,6,8-dihydro-6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-,[6R-[6a(S*),8a]]-;1,3-Dioxolo[4,5-g]isoquinoline,furo[3,4-e]-1,3-benzodioxol-8-ol deriv.;(+)-Decumbensine;(+)-Egenine;Decumbensine;Egenine;

Molecular Formula:	C₂₀H₁₉NO₆	Molecular Weight:	369.367960 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: YMHFBUOKLSWOQF-UHFFFAOYSA-N

• Eltrombopag

IUPAC Name: 3-[(5E)-5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-dien-1-yl]benzoic acid | CAS Registry Number: 496775-61-2
Synonyms: Promacta, Revolade, UNII-S56D65XJ9G, Eltrombopag [INN], SB 497115, 3'-[2-[(2Z)-1-(3,4-Dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazinyl]-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid, SB-497115-GR, EN002876, SB497115, [1,1'-Biphenyl]-3-carboxylic acid, 3'-[(2Z)-[1-(3,4-dime, PubChem20546, thylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene]hydrazino]-2'-hydroxy- (9CI), (1,1'-Biphenyl)-3-carboxylic acid, 3'-((2Z)-(1-(3,4-dimethylphenyl)-1,5-dihydro-3-methyl-5-oxo-4H-pyrazol-4-ylidene)hydrazino)-2'-hydroxy-, (E)-3\'-(2-(1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-2\'-hydroxybiphenyl-3-carboxylic acid, S56D65XJ9G, BCPP000243, ABP000381, AKOS015920246, BCP9000641, DB06210

Molecular Formula:	C₂₅H₂₂N₄O₄	Molecular Weight:	442.466580 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: TYEXNVNUZXJNBN-YYADALCUSA-N

• Entinostat

IUPAC Name: pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate | CAS Registry Number: 209783-80-2
Synonyms: ms-275, nchembio.275-comp4, MS 275, Histone Deacetylase Inhibitor I, SNDX 275, SNDX-275, CID4261, MS-27-275, CHEBI:136237, MS 27-275, IN1470, NSC706995, ZINC01488870, NSC-706995, NCGC00165833-01, NCGC00165833-02, NCI60_038022, LS-185285, EC-000.2117, C118739

Molecular Formula:	C₂₁H₂₀N₄O₃	Molecular Weight:	376.408500 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: INVTYAOGFAGBOE-UHFFFAOYSA-N

• Enzalutamide

IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide | CAS Registry Number: 915087-33-1
Synonyms: MDV3100, MDV-3100, MDV 3100, 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide, XTANDI, UNII-93T0T9GKNU, CHEBI:68534, MDV-3100, 915087-33-1, MDV-3100, MDV3100, 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide, 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide, 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluoro-N-methylbenzamide, Xtandi (TN), S1250_Selleck, PubChem19320, MDV3100 Enzalutamide, AGN-PC-00QCRK, Enzalutamide (JAN/USAN), MDV3100 (Enzalutamide), 93T0T9GKNU

Molecular Formula:	C₂₁H₁₆F₄N₄O₂S	Molecular Weight:	464.435953 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N

• Epothilone B

IUPAC Name: (1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione | CAS Registry Number: 152044-54-7
Synonyms: Patupilone, (-)-Epothilone B, Epothilon B, EpoB, nchembio853-comp4, E2656_SIGMA, EPO 906, EPO906, EPO-906, CHEBI:252995, CID448013, LMPK04000041, NSC684363, NCGC00181131-01, LS-62193, C12154, 4,17-Dioxabicyclo(1410)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-, 4,17-Dioxabicyclo(1410)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S-(1R*,3R*(E),7R*,10S*,11R*,12R*,16S*))-, EPB, (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo(14.1.0)heptadecane-5,9-dione

Molecular Formula:	C₂₇H₄₁NO₆S	Molecular Weight:	507.682540 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N

• Ercalcidiol

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-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: 21343-40-8
Synonyms: 25-Hydroxycalciferol, 25-Hydroxyvitamin D, 25-Hydroxyergocalciferol, 25-Hydroxyvitamin D 2, 25-HYDROXYVITAMIN D2, 17937_FLUKA, 17937_SIGMA, LMST03010030, CID5710148, LS-187060, LS-187670, 9,10-Secoergosta-5,7,10(19),22-tetraene-3,25-diol, (3beta,5Z,7E,22E)-

Molecular Formula:	C₂₈H₄₄O₂	Molecular Weight:	412.647760 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: KJKIIUAXZGLUND-ICCVIKJNSA-N

• Ercalcitriol

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol | CAS Registry Number: 60133-18-8
Synonyms: 1alpha,25-Dihydroxyvitamin D2, 1,25-Dihydroxycalciferol, 1,25-Dihydroxyergocalciferol, Ro 17-6218, 1alpha,25-Dihydroxycalciferol, 1,25-Dihydroxyvitamin D2, PubChem19112, 1a,25-Dihydroxycalciferol, 1,25-Dihydroxy vitamin D, 1a,25-Dihydroxyvitamin D2, 1a,25-Dihydroxyergocalciferol, Ercalcitriol|60133-18-8, 1|A,25-Dihydroxy Vitamin D2, 17944_FLUKA, 17944_SIGMA, HMDB06225, MolPort-003-927-272, LMST03010040, CS-0394, HY-32350

Molecular Formula:	C₂₈H₄₄O₃	Molecular Weight:	428.647160 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	3

InChIKey: ZGLHBRQAEXKACO-XJRQOBMKSA-N

• Etanercept (CAS: 185243-69-0)

• Ethyl 3-azetidin-carboxylate HCl

IUPAC Name: ethyl azetidine-3-carboxylate;hydrochloride | CAS Registry Number: 405090-31-5
Synonyms: ethyl azetidine-3-carboxylate hydrochloride, ethyl azetidine-3-carboxylate HCl, AZETIDINE-3-CARBOXYLIC ACID ETHYL ESTER-HCl, SureCN1867546, CTK8B3314, MolPort-003-982-078, QC-22, ANW-42260, AKOS015845323, RP08586, AK-51603, Ethyl 3-azetidine-carboxylate hydrochloride, KB-145436, AM20100083, ST51054351, W6099, A-1707, A26716, I14-5321, azetidine-3-carboxylic acid ethyl ester hydrochloride

Molecular Formula:	C₆H₁₂ClNO₂	Molecular Weight:	165.617980 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: RZQFZRLGHCCPGG-UHFFFAOYSA-N

• Ethyl 4-Formyl-1h-Pyrrole-2-Carboxylate

IUPAC Name: ethyl 4-formyl-1H-pyrrole-2-carboxylate | CAS Registry Number: 7126-57-0
Synonyms: NSC272668, CID321486, ZINC01561235, AKY-A0602-0894

Molecular Formula:	C₈H₉NO₃	Molecular Weight:	167.161960 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: WVSAWXIWWNJTAV-UHFFFAOYSA-N

• Ethyl 5-Formyl-1H-Pyrrole-2-Carboxylate

IUPAC Name: ethyl 5-formyl-1H-pyrrole-2-carboxylate | CAS Registry Number: 7126-50-3
Synonyms: MolPort-000-140-386, NSC272667, CID321485, ZINC02531012, AKY-A0602-0895, I14-5110

Molecular Formula:	C₈H₉NO₃	Molecular Weight:	167.161960 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: HTPFMOGFQKDFHX-UHFFFAOYSA-N

• Etoposide

IUPAC Name: (5R,5aR,8aR,9S)-9-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one | CAS Registry Number: 33419-42-0
Synonyms: etoposide, VePesid, Lastet, trans-Etoposide, Zuyeyidal, Toposar, (-)-Etoposide, Vepesid J, Vepeside, Eposide, Etopol, Etosid, Etoposide (VP16), Etoposidum [INN-Latin], EPEG, Etoposido [INN-Spanish], VP 16 (pharmaceutical), Ambap1061, Etopophos (phosphate salt), VePESID (TN)

Molecular Formula:	C₂₉H₃₂O₁₃	Molecular Weight:	588.556580 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	13

InChIKey: VJJPUSNTGOMMGY-MRVIYFEKSA-N

• Eupatilin

IUPAC Name: 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one | CAS Registry Number: 22368-21-4
Synonyms: Euptailin, AIDS225181, AIDS-225181, NSC122413, CID5273755, NSC 122413, 5,7-Dihydroxy-3',4',6-trimethoxyflavone, C10040, 2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-

Molecular Formula:	C₁₈H₁₆O₇	Molecular Weight:	344.315440 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: DRRWBCNQOKKKOL-UHFFFAOYSA-N

• Everolimus

Synonyms: Certican, Afinitor, Everolimus [USAN], SDZ-RAD, RAD001, NVP-RAD-001, RAD 001, RAD-001C, 42-O-(2-Hydroxyethyl)rapamycin, RAD-001, Rapamycin, 42-O-(2-hydroxyethyl)-, 42-O-(2-Hydroxy)ethyl rapamycin, NCGC00167512-01, LS-143292, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone, RAD, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(sup 4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone

Molecular Formula:	C₅₃H₈₃NO₁₄	Molecular Weight:	958.224420 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	14

InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N

• Exenatide Acetate

Synonyms: EXENATIDE ACETATE, Exendin-4 (Acetate), C184H282N50O60S.C2H4O2, HY-13443A, CS-5100, H659, FT-0659017, 732E765

Molecular Formula:	C₁₈₆H₂₈₆N₅₀O₆₂S	Molecular Weight:	4246.682 [g/mol]
H-Bond Donor:	59	H-Bond Acceptor:	68

InChIKey: YEAXWAGAAYUUBX-JVTOQCAZSA-N

• Favipiravir

IUPAC Name: 5-fluoro-2-oxo-1H-pyrazine-3-carboxamide | CAS Registry Number: 259793-96-9
Synonyms: T-705, 6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide, 6-FLUORO-3-HYDROXYPYRAZINE-2-CARBOXAMIDE, AC1LAOUM, Favipiravir (JAN/INN), UNII-EW5GL2X7E0, CHEMBL221722, 2-Pyrazinecarboxamide, 6-fluoro-3-hydroxy-, MolPort-004-768-381, AKOS005166863, T705, 5-fluoro-2-oxo-1H-pyrazine-3-carboxamide, D09537, AIDS121660, CID492405, Favipiravir; T-705, SureCN587913, SureCN6378032, cc-562, CTK8C4699

Molecular Formula:	C₅H₄FN₃O₂	Molecular Weight:	157.102563 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: ZCGNOVWYSGBHAU-UHFFFAOYSA-N

• Fidaxomicin

IUPAC Name: [(2R,3S,4S,5S,6R)-6-[[(8S,11S,12R,18S)-12-[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate | CAS Registry Number: 873857-62-6
Synonyms: CTK8E6507

Molecular Formula:	C₅₂H₇₄Cl₂O₁₈	Molecular Weight:	1058.039160 [g/mol]
H-Bond Donor:	7	H-Bond Acceptor:	18

InChIKey: ZVGNESXIJDCBKN-WUIGKKEISA-N

• Fingolimod hydrochloride

IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride | CAS Registry Number: 162359-56-0
Synonyms: Fty-720, Fty 720, FTY720, C19H33NO2.HCl, FTY-720A, Fingolimod hydrochloride [USAN], CID107969, Fingolimod hydrochloride (JAN/USAN), IN1328, LS-120139, D04187, 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-, hydrochloride, 2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride, 2-Amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol, HCl

Molecular Formula:	C₁₉H₃₄ClNO₂	Molecular Weight:	343.931760 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	3

InChIKey: SWZTYAVBMYWFGS-UHFFFAOYSA-N

• Flavopiridol

IUPAC Name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one | CAS Registry Number: 146426-40-6
Synonyms: nchembio.90-comp9, CID5459219, NCI60_017396, L 868275, L-868275, L86-8275, (-)-2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methyl-4-piperidinyl]-4H-1-benzopyran-4-one, (-)cis-5,7-Dihydroxy-2-(2-chlorophenyl)-8-(4-(3-hydroxy-1-methyl)piperidinyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-((3R,4S)-3-hydroxy-1-methyl-4-piperidinyl)-, rel-(-)-, 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, cis-(-)-

Molecular Formula:	C₂₁H₂₀ClNO₅	Molecular Weight:	401.840200 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: BIIVYFLTOXDAOV-PXAZEXFGSA-N

• Fondaparinux sodium

IUPAC Name: decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxane-2-carboxylate | CAS Registry Number: 114870-03-0
Synonyms: Arixtra, Quixidar, Fondaparin sodium, Arixtra (TN), Org-31540, CID636380, SR-90107A, Fondaparinux sodium (JAN/USAN/INN), DB00569, SR-90107, D01844, decasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6S)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfonatoamino)-4-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxane-2-carboxylate

Molecular Formula:	C₃₁H₄₃N₃Na₁₀O₄₉S₈	Molecular Weight:	1728.081520 [g/mol]
H-Bond Donor:	9	H-Bond Acceptor:	52

InChIKey: XEKSTYNIJLDDAZ-JASSWCPGSA-D

• Foretinib

IUPAC Name: 1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | CAS Registry Number: 849217-64-7
Synonyms: XL880, GSK089, GSK1363089, EXEL-2880, XL-880, GSK 1363089, S1111_Selleck, GSK1363089G, XL 880, GSK-1363089, CHEMBL1230609, Foretinib (XL-880), GSK089, EXEL-2880, 849217-64-7, GSK1363089, GSK089, foretinib, EXEL-2880, XL880, 88Z, 937176-80-2, N-[3-Fluoro-4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]phenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide, EXEL 2880, n-(3-fluoro-4-((6-methoxy-7-(3-(4-morpholinyl)propoxy)-4-quinolinyl)oxy)phenyl)-n'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide, PubChem22993

Molecular Formula:	C₃₄H₃₄F₂N₄O₆	Molecular Weight:	632.653766 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	10

InChIKey: CXQHYVUVSFXTMY-UHFFFAOYSA-N

• FOSPROPOFOL DISODIUM

IUPAC Name: disodium [2,6-di(propan-2-yl)phenoxy]methyl phosphate | CAS Registry Number: 258516-87-9
Synonyms: Aquavan, Lusedra, Fospropofol disodium, Aquavan injection, Aquavan (TN), Fospropofol disodium (USAN), UNII-30868AY0IF, GPI-15715, MolPort-003-944-978, PQ-1002, GPI 15715, CID3038497, LS-192060, D04257, Methanol, (2,6-bis(1-methylethyl)phenoxy)-, dihydrogen phosphate, disodium salt

Molecular Formula:	C₁₃H₁₉Na₂O₅P	Molecular Weight:	332.240261 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	5

InChIKey: LWYLQNWMSGFCOZ-UHFFFAOYSA-L

• Fostamatinib Disodium

IUPAC Name: disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate | CAS Registry Number: 1025687-58-4
Synonyms: Fostamatinib disodium, R 788 sodium, R788, 1025687-58-4, Fostamatinib disodium, R935788, R 935788 sodium, R788, FosD, tamatinib fosdium, R-935788, S2206_Selleck, R-788 Sodium, R-935788 Sodium, cc-28, SureCN3657651, Fostamatinib disodium anhydrous, CHEMBL2105644, MolPort-016-633-314, UNII-X9417132K8, R935788 - Fostamatinib disodium, R788-Supplied by Selleck Chemicals, ABP000970, RL00119

Molecular Formula:	C₂₃H₂₄FN₆Na₂O₉P	Molecular Weight:	624.423164 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	15

InChIKey: HSYBQXDGYCYSGA-UHFFFAOYSA-L

• Fulvestrant

IUPAC Name: (7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | CAS Registry Number: 129453-61-8
Synonyms: Faslodex, Fulvestrant [USAN], Faslodex (TN), nchembio.76-comp5, nchembio775-comp4, Ici 182780, Fulvestrant (JAN/USAN/INN), Faslodex(ICI 182,780), C32H47F5O3S, ICI 182,780, ICI-182780, NSC719276, DB00947, ZD 182780, ZD-9238, ZM 182780, ZM-182780, ICI 182,789, LS-64781, ZD-182780

Molecular Formula:	C₃₂H₄₇F₅O₃S	Molecular Weight:	606.770796 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N

• GDC-0879

IUPAC Name: 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol | CAS Registry Number: 905281-76-7
Synonyms: GDC0879, CHEMBL525191, GDC 0879, GDC0879, GDC 0879, 905281-76-7, GDC0879, GDC-0879, (E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydroinden-1-one oxime, S1104_Selleck, cc-213, BCPP000222, GDC-0879,GDC0879, AKOS015856553, BCP9000714, CS-0158, RL05696, GDC-0879-Supplied by Selleck Chemicals, HY-50864, KB-77525, QC-11137, BCP0726000314, X7405

Molecular Formula:	C₁₉H₁₈N₄O₂	Molecular Weight:	334.371820 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N

• Gemcitabine

IUPAC Name: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one | CAS Registry Number: 95058-81-4
Synonyms: gemcitabine, dFdC, Gemzar, nchembio.90-comp2, DDFC, Gemzar (hydrochloride), Gemcitabine stereoisomer, Gemcitabine (USAN/INN), 2',2'-Difluorodeoxycytidine, Gemcitabinum [INN-Latin], Gemcitabina [INN-Spanish], Inno-D07001, 2',2'-DiF-dC, Gemcitabine [USAN:BAN:INN], CCRIS 8984, 2'-Deoxy-2',2'-difluorocytidine, NChemBio.2007.10-comp25, AIDS001419, AIDS-001419, CID60750

Molecular Formula:	C₉H₁₁F₂N₃O₄	Molecular Weight:	263.198146 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: SDUQYLNIPVEERB-QPPQHZFASA-N

• Genipin

IUPAC Name: methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | CAS Registry Number: 6902-77-8
Synonyms: CID442424, ZINC01681500, C09780

Molecular Formula:	C₁₁H₁₄O₅	Molecular Weight:	226.225860 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: AZKVWQKMDGGDSV-BCMRRPTOSA-N

• GEPIRONE

IUPAC Name: 4,4-dimethyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione | CAS Registry Number: 83928-76-1
Synonyms: Gepirone, Gepirona, Gepirone ER, Gepironum, gepiron ER, Gepironum [Latin], Gepirone [INN], Gepirona [Spanish], UNII-JW5Y7B8Z18, CHEBI:150290, MolPort-005-942-415, C19H29N5O2, CID55191, BMY 13805, BMY-13805, 83928-66-9 (mono-hydrochloride), MJ 13805, MJ-13805, LS-177790, MJ 13805-1

Molecular Formula:	C₁₉H₂₉N₅O₂	Molecular Weight:	359.465860 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N

• Ginsenoside Rh2

IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | CAS Registry Number: 78214-33-2
Synonyms: Ambap1025, LS-191664, beta-D-Glucopyranoside, (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl

Molecular Formula:	C₃₆H₆₂O₈	Molecular Weight:	622.872680 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	8

InChIKey: CKUVNOCSBYYHIS-IRFFNABBSA-N

• GSK1838705A

IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide | CAS Registry Number: 1116235-97-2
Synonyms: GSK-1838705A, SureCN2205605, SureCN12428872, cc-268, CHEMBL464552, BCP9000736, CS-0695, pyrrolo[2,3-d]pyrimidine deriv., 40, RL00469, NCGC00346647-01, HY-13020, X7516, GSK1838705A|1116235-97-2|GSK-1838705A, 2-((2-((1-((dimethylamino)ethanoyl)-5-(methyloxy)-2,3-dihydro-1h-indol-6-yl)amino)-7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-n-methylbenzamide, 2-(2-(1-(2-(dimethylamino)acetyl)-5-methoxyindolin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-6-fluoro-N-methylbenzamide, 2-{[2-({1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluoro-N-methylbenzamide

Molecular Formula:	C₂₇H₂₉FN₈O₃	Molecular Weight:	532.569363 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	9

InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N

• GW 501516

IUPAC Name: 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid | CAS Registry Number: 317318-70-0
Synonyms: GSK-516, GW-516, PDSP1_000255, PDSP2_000254, GW501516, GW-501516, LS-193006, {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid, Acetic acid, (2-methyl-4-(((4-methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolyl)methyl)thio)phenoxy)-

Molecular Formula:	C₂₁H₁₈F₃NO₃S₂	Molecular Weight:	453.497730 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N

• Heptaplatin

IUPAC Name: [(4R,5R)-5-(aminomethyl)-2-propan-2-yl-1,3-dioxolan-4-yl]methanamine; platinum(2+); propanedioate | CAS Registry Number: 146665-77-2
Synonyms: Eptaplatin, Eptaplatin [USAN:INN], Ski 2053R, NSC D644591, LS-117773, cis-Malonato((4R,5R)-4,5-bis(aminomethyl)-2-isopropyl-1,3-dioxolane)platinum(II), Platinum, ((4R,5R)-2-(1-methylethyl)-1,3-dioxolane-4,5-dimethanamine-kappaN4,kappaN5)(propanedioato(2-)-kappaO1,kappaO3)-, (SP-4-2)-, Platinum, (2-(1-methylethyl)-1,3-dioxolane-4,5-dimethanamine-N,N')(propanedioato(2-)-O,O')-, (SP-4-2-(4R-(2-alpha,4-alpha,5-beta)))-, cis-((4R,5R)-2-Isopropyl-1,3-dioxolane-4,5-bis(methylamine)-N,N')(malonato(2-)-O,O')platinum

Molecular Formula:	C₁₁H₂₀N₂O₆Pt	Molecular Weight:	471.364300 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: XJXKGUZINMNEDK-GPJOBVNKSA-L

• HQL-79

IUPAC Name: 4-benzhydryloxy-1-[3-(2H-tetrazol-5-yl)propyl]piperidine | CAS Registry Number: 162641-16-9
Synonyms: 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE, 2cvd, HQL, SureCN347141, AC1O70TX, cc-704, CHEMBL574003, CHEBI:43123, CHEBI:672718, MolPort-009-018-245, AM84555, DB07917, KB-187521, FT-0643573, 4-benzhydryloxy-1-[3-(2H-tetrazol-5-yl)propyl]piperidine, 4-(diphenylmethoxy)-1-[3-(1h-tetrazol-5-yl)propyl]piperidine, 4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine, 4-(DIPHENYLMETHOXY)-1-[3-(1H-TETRAZOL-5-YL)PROPYL]-PIPERIDINE

Molecular Formula:	C₂₂H₂₇N₅O	Molecular Weight:	377.482680 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N

• I-BET151

IUPAC Name: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one | CAS Registry Number: 1300031-49-5
Synonyms: CHEMBL2017291, GSK1210151A, 7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one, 3zyu, 4alg, 1GH, 7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-1-[(1r)-1-(Pyridin-2-Yl)ethyl]-1h,2h,3h-Imidazo[4,5-C]quinolin-2-One, SureCN1906755, cc-415, I-BET 151, QCR-236, GSK 1210151A, GSK-1210151A, AKOS016004407, BCP9000734, CS-0930, RL01425, GSK1210151A/I-BET 151, NCGC00344588-01, AK-98133

Molecular Formula:	C₂₃H₂₁N₅O₃	Molecular Weight:	415.444540 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N

• Ibrutinib

IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | CAS Registry Number: 936563-96-1
Synonyms: PCI 32765, PCI-32765, CHEBI:76612, PCI32765, UNII-1X70OSD4VX, ibrutinibum, CRA-032765, Imbruvica (TN), Ibrutinib (USAN), IMBRUVICA, SureCN201859, 1X70OSD4VX, PCI-32765 (Ibrutinib), CHEMBL1873475, AMX10219, EX-5960, QC-4573, NCGC00187912-01, NCGC00187912-02, NCGC00187912-03

Molecular Formula:	C₂₅H₂₄N₆O₂	Molecular Weight:	440.497060 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N

• ICG-001

IUPAC Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide | CAS Registry Number: 847591-62-2
Synonyms: ICG001, 780757-88-2, (6S,9aS)-N-benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxooctahydro-1H-pyrazino[1,2-a]pyrimidine-1-carboxamide, 780757-88-2, ICG001, ICG 001, (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-tetrahydro-2H-pyrimido[1,2-a]piperazine-1-carboxamide, ICG 001, (6S,9aS)-6-(4-hydroxybenzyl)-N-benzyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-hexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, (6s,9as)-hexahydro-6-((4-hydroxyphenyl)methyl)-8-(1-naphthalenylmethyl)-4,7-dioxo-n-(phenylmethyl)-2h-pyrazino(1,2-a)pyrimidine-1(6h)-carboxamide, (6S,9AS)-HEXAHYDRO-6-[(4-HYDROXYPHENYL)METHYL]-8-(1-NAPHTHALENYLMETHYL)-4,7-DIOXO-N-(PHENYLMETHYL)-2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE, cc-9, SureCN178745, CHEMBL2312139, MolPort-020-007-718, AKOS015966600, BCP9000771, CS-0273, RL05210, NCGC00263116-01, AK-43278, HY-14428

Molecular Formula:	C₃₃H₃₂N₄O₄	Molecular Weight:	548.631580 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: HQWTUOLCGKIECB-XZWHSSHBSA-N

• Idarubicin hydrochloride

IUPAC Name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride | CAS Registry Number: 57852-57-0
Synonyms: Idarubicin Hcl, Idamycin, Idamycin (TN), idarubicin hydrochloride, Ambap2475, MLS001401448, Idarubicin hydrochloride (JP15/USP), CPD000466355, SAM001246676, SMR000466355, D01747

Molecular Formula:	C₂₆H₂₈ClNO₉	Molecular Weight:	533.954820 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	10

InChIKey: JVHPTYWUBOQMBP-RVFAQHLVSA-N

• Idelalisib

IUPAC Name: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one | CAS Registry Number: 870281-82-6
Synonyms: CAL-101, CAL 101, GS-1101, CAL101, CHEMBL2216870, CAL-101, CAL101, (S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one, 5-fluoro-3-phenyl-2-((1s)-1-(9h-purin-6-ylamino)propyl)-4(3h)-quinazolinone, 5-FLUORO-3-PHENYL-2-[(1S)-1-(9H-PURIN-6-YLAMINO)PROPYL]-4(3H)-QUINAZOLINONE, S2226_Selleck, Idelalisib [USAN:INN], cc-41, SureCN356400, UNII-YG57I8T5M0, QCR-36, GS-11CAL-101, MolPort-016-633-355, BCPP000307, GS1101, BCP9000471

Molecular Formula:	C₂₂H₁₈FN₇O	Molecular Weight:	415.423023 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N

• Indole-2-acetic acid

IUPAC Name: 2-(1H-indol-2-yl)acetic acid | CAS Registry Number: 32588-36-6
Synonyms: INDOLE-2-ACETIC ACID, 2-(1H-indol-2-yl)acetic Acid, SBB053267, 1H-Indoleacetic acid, INDOLE-2acetic acid, 2-indol-2-ylacetic acid, SureCN49270, 1H-indol-2-ylacetic acid, AC1NA55O, (1H-Indol-2-yl)acetic acid, (1H-Indol-2-yl)-acetic acid, CTK1B9156, MolPort-001-769-866, 2-(1H-indol-2-yl)ethanoic acid, ANW-50451, AKOS006340581, AG-B-22944, AG-B-73549, AG-F-09071, MCULE-4729607006

Molecular Formula:	C₁₀H₉NO₂	Molecular Weight:	175.183960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: QOPBEBWGSGFROG-UHFFFAOYSA-N

• Infigratinib

IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea | CAS Registry Number: 872511-34-7
Synonyms: NVP-BGJ398, BGJ398, BGJ 398, BGJ-398, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)-1-methylurea, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea, 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-ethylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)-1-methylurea, NVP BGJ398, UNII-A4055ME1VK, cc-248, QCR-48, CHEBI:63451, BGJ398, NVP-BGJ398, BGJ398 (NVP-BGJ398), BGJ398 - NVP-BGJ398, FD5035, RW4152, BCP9000399, CS-0586, RL05423

Molecular Formula:	C₂₆H₃₁Cl₂N₇O₃	Molecular Weight:	560.475440 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N

• Ipatasertib

IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one | CAS Registry Number: 1001264-89-6
Synonyms: GDC-0068, CHEMBL2177390, GDC 0068, RG 7440, SureCN191659, cc-616, GDC0068, BCP9000712, CS-0975, RG-7440, GDC-0068 (RG7440), NCGC00346714-01, HY-15186, QC-10488, BCP0726000195, GDC-0068|1001264-89-6|GDC0068|GDC 0068|RG-7440, (2s)-2-(4-Chlorophenyl)-1-{4-[(5r,7r)-7-Hydroxy-5-Methyl-6,7-Dihydro-5h-Cyclopenta[d]pyrimidin-4-Yl]piperazin-1-Yl}-3-(Propan-2-Ylamino)propan-1-One, 0RF

Molecular Formula:	C₂₄H₃₂ClN₅O₂	Molecular Weight:	457.996180 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N