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• Sorafenib

IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide | CAS Registry Number: 284461-73-0
Synonyms: Nexavar, sorafenibum, Sorafenib tosylate, Sorafenib [INN], nchembio.117-comp17, STOCK6S-50043, CHEBI:50924, K00597a, BAY 43-9006, BAY 439006, DB00398, NSC-724772, BAY-43-0006, BAY-43-9006, BAY-54-9085, NCGC00167488-01, LS-186067, LS-187021, LS-187788, N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea

Molecular Formula:	C₂₁H₁₆ClF₃N₄O₃	Molecular Weight:	464.824950 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N

• Sorafenib Tosylate

IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide; 4-methylbenzenesulfonic acid | CAS Registry Number: 475207-59-1
Synonyms: Nexavar, Xarelto, Sorafenib tosylate, Sorafenib tosilate, Nexavar(R), Nexavar (TN), Sorafenib tosilate (JAN), Sorafenib tosylate (USAN), Sorafenib tosylate [USAN], BAY 43-9006 tosylate, NSC724772, CID406563, BAY 43-9006, BAY 54-9085, LS-186598, D06272, 2-Pyridinecarboxamide, 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-, mono(4-methylbenzenesulfonate), 4-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy} -pyridine-2-carboxylic acid methylamide-4-methylbenzenesulfonate

Molecular Formula:	C₂₈H₂₄ClF₃N₄O₆S	Molecular Weight:	637.026570 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	10

InChIKey: IVDHYUQIDRJSTI-UHFFFAOYSA-N

• Staurosporine

Synonyms: staurosporine, Staurosporin, (+)-Staurosporine, Antibiotic 230, 1nvr, 1stc, 1xbc, 1xjd, 1yhs, 2gcd, Antibiotic AM 2282, nchembio.87-comp4, nchembio809-comp4, Staurosporine & TNF, nchembio.162-comp3, 1q3d, 1sm2, 2dq7, CCRIS 3272, MolMap_000047

Molecular Formula:	C₂₈H₂₆N₄O₃	Molecular Weight:	466.531040 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N

• Sunitinib

IUPAC Name: N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide | CAS Registry Number: 557795-19-4
Synonyms: Sutent, Sunitanib, Sunitinib malate, PDGF TK antagonist, STOCK6S-48542, Su-011248, CHEBI:38940, SU-11248, K00588a, SU11248, NSC736511, SU-11248J, SU 11248, DB01268, NCGC00164631-01, SU-12662, LS-187023, LS-187648, 1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, 1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)- (5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-

Molecular Formula:	C₂₂H₂₇FN₄O₂	Molecular Weight:	398.473783 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N

• Sunitinib malate

IUPAC Name: N-(2-diethylaminoethyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide; (2S)-2-hydroxybutanedioic acid | CAS Registry Number: 341031-54-7
Synonyms: Sutent, Sutent (TN), Sunitinib malate [USAN], SU011248 L-malate salt, SU-11248 L-malate salt, PHA-290940AD, Sunitinib malate (JAN/USAN), SU-011248 L-malate salt, PNU-290940AD, SU010398, CID6456015, SU 011248, SU011248, LS-186078, SU-010398, TL8002546, D06402, Butanedioic acid, hydroxy-, (2S)-, compd. with N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (1:1), 1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1), 1H-Pyrrole-3-carboxamide, N-(2-(diethylamino)ethyl)-5-((Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-, (2S)-hydroxybutanedioate (1:1)

Molecular Formula:	C₂₆H₃₃FN₄O₇	Molecular Weight:	532.561223 [g/mol]
H-Bond Donor:	6	H-Bond Acceptor:	10

InChIKey: LBWFXVZLPYTWQI-IPOVEDGCSA-N

• Tacrolimus

Synonyms: tacrolimus, Prograf, Advagraf, Fujimycin, Graceptor, Modigraf, Protopic, Protopy, LCP-Tacro, Ambap5429, Fk-506, BSPBio_001279, MLS000759471, NChemBio.2007.16-comp1, FK506, FK 506, LMPK01000002, FR-900506, IDI1_001040, NCGC00163470-01

Molecular Formula:	C₄₄H₆₉NO₁₂	Molecular Weight:	804.018160 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	12

InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N

• Tandutinib

IUPAC Name: 4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide | CAS Registry Number: 387867-13-2
Synonyms: Tandutinib (USAN/INN), MLN-518, MLN 518, MLN-0518, NSC726292, CID3038522, CT53518, CT 53518, CT-53518, D06005, (4-(6-Methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide, 1-Piperazinecarboxamide, 4-(6-methoxy-7-(3-(1-piperidinyl)propoxy)-4-quinazolinyl)-N-(4-(1-methylethoxy)phenyl)-

Molecular Formula:	C₃₁H₄₂N₆O₄	Molecular Weight:	562.702980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	8

InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N

• Temsirolimus

Synonyms: Cci 779, WAY-CCI 779, CCI-779, Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate), 343261-52-9

Molecular Formula:	C₅₆H₈₇NO₁₆	Molecular Weight:	1030.287080 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	16

InChIKey: CBPNZQVSJQDFBE-WEDGMEQVSA-N

• Urea, N-[3-(1,1-Dimethylethyl)-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-N'-[4-[2-(4-Morpholinyl)ethoxy]-1-Naphthalenyl]-

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: Doramapimod, 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

• Vatalanib dihydrochloride

IUPAC Name: N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;dihydrochloride | CAS Registry Number: 212141-51-0
Synonyms: Vatalanib, PTK/ZK, CGP-79787D, NCGC00181350-02, PTK/ZK, CGP-79787D, CGP-79787, ZK-222584, 212141-51-0, ZK-222584, Vatalanib 2HCl, Vatalanib succinate, PTK/ZK, CGP-79787D, CGP-79787, ZK-222584, PTK-787, Vatalanib, S1101_Selleck, N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine Dihydrochloride, SureCN905616, DSSTox_CID_28999, DSSTox_RID_83264, DSSTox_GSID_49073, cc-530, Tox21_113631, AKOS005146306, CS-0149, EX-8584, RL02615

Molecular Formula:	C₂₀H₁₇Cl₃N₄	Molecular Weight:	419.734780 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	4

InChIKey: AZUQEHCMDUSRLH-UHFFFAOYSA-N

• Velcade

IUPAC Name: [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid | CAS Registry Number: 179324-69-7
Synonyms: Bortezomib, Pyz-Phe-boroLeu, Velcade (TN), DPBA, PROSCRIPT BORONIC ACID, Bortezomib (JAN/USAN/INN), PS-341, Ps 341, LDP-341, LPD 341, LPD-341, MLN-341, AIDS004352, AIDS-004352, CID387447, NSC681239, NSC-681239, NCI60_029010, D03150, BO2

Molecular Formula:	C₁₉H₂₅BN₄O₄	Molecular Weight:	384.237200 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N

• Vx-680

IUPAC Name: N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide | CAS Registry Number: 639089-54-6
Synonyms: Tozasertib, 2f4j, VX-680, MLS001065920, MK-0457, CID5494449, SMR000486395, VX6, Cyclopropanecarboxamide, N-(4-((4-(4-methyl-1-piperazinyl)-6-((5-methyl-1H-pyrazol-3-yl)amino)-2-pyrimidinyl)thio)phenyl)-, Cyclopropanecarboxylic acid N-(4-((4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl)sulfanyl)phenyl)amide, N-(4-(4-(3-methyl-1H-pyrazol-5-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide

Molecular Formula:	C₂₃H₂₈N₈OS	Molecular Weight:	464.586420 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	8

InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N

• Zotarolimus

Synonyms: ABT 578, Zotarolimus, >90%, A 179578, 42-(1-Tetrazolyl)rapamycin, (42S)-42-Deoxy-42-(1H-tetrazol-1-yl)rapamycin

Molecular Formula:	C₅₂H₇₉N₅O₁₂	Molecular Weight:	966.209960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	15

InChIKey: CGTADGCBEXYWNE-KISJQONPSA-N

• Zstk474

IUPAC Name: 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine | CAS Registry Number: 475110-96-4
Synonyms: ZSTK474, ZSTK-474, 4,4'-(6-(2-(Difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine, ZSTK 474, TCMDC-137004, ZSTK-474, ZST K474, 475110-96-4, ZSTK-474, ZSTK474, 2wxl, S1072_Selleck, PubChem22461, AGN-PC-00DCQP, SureCN373282, cc-503, UNII-K0068GK39A, CHEMBL586702, QCR-72, ZSTK474/ZSTK-474, CTK8B6247, CHEBI:628559, MolPort-009-199-495

Molecular Formula:	C₁₉H₂₁F₂N₇O₂	Molecular Weight:	417.412546 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	10

InChIKey: HGVNLRPZOWWDKD-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

• 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-b-oxo-, (3R,4R)-

IUPAC Name: 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile | CAS Registry Number: 477600-75-2
Synonyms: Tasocitinib, Tofacitinib, CP-690550, CP 690550, 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile, UNII-87LA6FU830, CHEBI:71200, Tofacitinib (USAN), Tofacitinib [USAN], CP690550, 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, CP-690550, Tasocitinib, CP690550, tofacitinibum, 3eyg, 3fup, 3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile, Tasocitinib [INN], PubChem16767, Tofacitinib [USAN:INN], SureCN322753

Molecular Formula:	C₁₆H₂₀N₆O	Molecular Weight:	312.369600 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N

• 1,9-Pyrazoloanthrone

Synonyms: Pyrazolanthrone, Pyrazoleanthrone, Anthrapyrazolone, 1pmv, JNK Inhibitor II, SAPK Inhibitor II, Tocris-1496, BiomolKI_000068, Lopac-S-5567, BiomolKI2_000072, Anthra[1,9-cd]pyrazol-6(2H)-one, CBiol_002049, Lopac0_000473, Anthra-1,9-pyrazol-6-none, BSPBio_001066, KBioGR_000406, KBioSS_000406, MLS002153267, Bio-0879, S5567_SIGMA

Molecular Formula:	C₁₄H₈N₂O	Molecular Weight:	220.226120 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N

• 4-(3-Chloroanilino)-6,7-dimethoxyquinazoline

IUPAC Name: N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine | CAS Registry Number: 175178-82-2
Synonyms: Tyrphostin AG 1478, AG 1478, N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine, 153436-53-4, Tyrphostin AG-1478, AG-1478, AG1478, AG-1478 hydrochloride, N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine, CHEBI:75404, IN1030, NSC 693255, TYRPHOSTIN, n-(3-chlorphenyl)-6,7-dimethoxy-4-chinazolinamin, N-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine, 6,7-Dimethoxy-4-[N-(3-chlorophenyl)amino]quinazoline hydrochloride, NSC693255, tyrphostin AG1478, N-(3-CHLOROPHENYL)-6,7-DIMETHOXY-4-QUINAZOLINAMINE HYDROCHLORIDE, PubChem22408

Molecular Formula:	C₁₆H₁₄ClN₃O₂	Molecular Weight:	315.754260 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N

• 4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one

IUPAC Name: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one | CAS Registry Number: 405169-16-6
Synonyms: Kinome_1513, SureCN172687, SureCN949705, SureCN9975396, SureCN10330209, CTK4I3259, AG-F-43728, NCGC00249685-01, NCGC00249685-02, 196472-EP2270000A1, 2(1H)-Quinolinone,4-amino-5-fluoro-3-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]-, 4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1h-benzimidazol-2-yl]-1h-quinolin-2-one, 2(1H)-Quinolinone,4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]- (9CI);4-Amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one;Dovitinib, 4-AMINO-5-FLUORO-3-[6-(4-METHYLPIPERAZIN-1-YL)-1H-BENZIMIDAZOL-2-YL]QUINOLIN-2(1H)-ONE

Molecular Formula:	C₂₁H₂₁FN₆O	Molecular Weight:	392.429443 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: KCOYQXZDFIIGCY-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

• 4-(4-Bromo-2-Fluoroanilino)-6-Methoxy-7-[(1-Methylpiperidin-4-Yl)methoxy]quinazoline

IUPAC Name: N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine | CAS Registry Number: 443913-73-3
Synonyms: Vandetanib, Zactima, vande-tanib, 2ivu, Vandetanib [INN], Vandetanib (JAN/INN), ZD6474, UNII-YO460OQ37K, CHEBI:49960, ZD 6474, ZD-6474, AZD-6474, CID3081361, NCGC00167513-01, LS-184394, D06407, C452423, N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-4-quinazolinamine, N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-((1-methylpiperidin-4-yl)methoxy)quinazolin-4-amine, 4-Quninazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-((1-methyl-4-piperidinyl)methoxy)-

Molecular Formula:	C₂₂H₂₄BrFN₄O₂	Molecular Weight:	475.353963 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	7

InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N

• 4h-1-Benzopyran-4-One, 2-(2-Amino-3-Methoxyphenyl)-

IUPAC Name: 2-(2-amino-3-methoxyphenyl)chromen-4-one | CAS Registry Number: 167869-21-8
Synonyms: Tocris-1213, Lopac-P-215, BiomolKI_000001, BiomolKI2_000011, P215_SIGMA, Lopac0_001028, BSPBio_000996, KBioGR_000336, KBioSS_000336, PD 98059, BCBcMAP01_000049, KBio2_000336, KBio2_002904, KBio2_005472, KBio3_000671, KBio3_000672, BIP0711, CID4713, PD 98,059, AIDS220091

Molecular Formula:	C₁₆H₁₃NO₃	Molecular Weight:	267.279320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N

• 2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine

IUPAC Name: (2R)-2-[[6-(phenylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol | CAS Registry Number: 186692-46-6
Synonyms: roscovitine, R-Roscovitine, Seliciclib, (R)-roscovitine, Rosco, 2a4l, BiomolKI_000048, BiomolKI2_000054, CBiol_002016, Lopac0_001102, BSPBio_001078, KBioGR_000418, KBioSS_000418, InSolution™ Roscovitine, R7772_SIGMA, CYC 202, CYC-202, CYC202, BCBcMAP01_000013, KBio2_000418

Molecular Formula:	C₁₉H₂₆N₆O	Molecular Weight:	354.449340 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N

• 2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One Hydrochloride

IUPAC Name: 2-morpholin-4-yl-8-phenylchromen-4-one | CAS Registry Number: 154447-36-6
Synonyms: nchembio790-comp36, Tocris-1130, 1yi3, BiomolKI_000029, Lopac-L-9908, BiomolKI2_000037, LY 294002, CBiol_002046, Lopac0_000710, BSPBio_001223, KBioGR_000563, KBioSS_000563, LY-294,002 hydrochloride, 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one, LY294002, BCBcMAP01_000117, KBio2_000563, KBio2_003131, KBio2_005699, KBio3_001005

Molecular Formula:	C₁₉H₁₇NO₃	Molecular Weight:	307.343180 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N

• 6''-O-Acetyldaidzin

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate | CAS Registry Number: 71385-83-6
Synonyms: 6"-O-Acetyldaidzin, Ambap2633, CID156155, 4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-3-(4-hydroxyphenyl)-

Molecular Formula:	C₂₃H₂₂O₁₀	Molecular Weight:	458.414780 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	10

InChIKey: ZMOZJTDOTOZVRT-DODNOZFWSA-N

• 6''-O-Acetylgenistin

IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate | CAS Registry Number: 73566-30-0
Synonyms: 6"-O-Acetylgenistin, 6'-O-Acetylgenistin, 4H-1-Benzopyran-4-one, 7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-3-(4-hydroxyphenyl)-

Molecular Formula:	C₂₃H₂₂O₁₁	Molecular Weight:	474.414180 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	11

InChIKey: DXWGBJJLEDQBKS-LDBVRRDLSA-N