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• 2-ATHBI IUPAC Name: 1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone | CAS Registry Number: 94944-70-4 Synonyms: 2-Athbi, C9H14N2O5, 2-Acetyl-4-tetrahydroxybutylimidazole, CHEBI:600055, MolPort-006-416-085, CID108037, ZINC05114223, 2-Acetyl-4(5)-tetrahydroxybutylimidazole, EC-000.1919, LS-178250, I00001, 2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)-imidazole (THI), 2-acetyl-4(5)-(1(R),2(S),3(R),4-tetrahydroxybutyl)-imidazole, 2-Acetyl-4(5)-(l(R),2(5),3(R),4-tetrahydroxybutyl)-imidazole, Ethanone, 1-(4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl)-, (1R-(1R*,2S*,3R*))- Molecular Formula: C9H14N2O5 Molecular Weight: 230.217860 [g/mol] H-Bond Donor: 5 H-Bond Acceptor: 6 InChIKey: CQSIXFHVGKMLGQ-BWZBUEFSSA-N

• 10058-F4 IUPAC Name: (5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | CAS Registry Number: 403811-55-2 Synonyms: c-Myc Inhibitor, Ambnee3018343, Ambcb5404711, MolPort-000-888-918, MolPort-002-114-791, ALBB-009118, ZINC01085341, ZINC02536881, ZINC12406714, CID1271002, NCGC00185994-01, (Z,E)-5-(4-Ethylbenzylidine)-2-thioxothiazolidin-4-one, (5E)-5-(4-ethylbenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one Molecular Formula: C12H11NOS2 Molecular Weight: 249.351840 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 1 InChIKey: SVXDHPADAXBMFB-JXMROGBWSA-N

• 1-OLEOYL-SN-GLYCERO-3-PHOSPHONATE SODIUM SALT IUPAC Name: sodium [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] hydrogen phosphate | CAS Registry Number: 22556-62-3 Synonyms: Oleoyl-lysophosphatidic acid, CID6441430 Molecular Formula: C21H40NaO7P Molecular Weight: 458.501631 [g/mol] H-Bond Donor: 2 H-Bond Acceptor: 7 InChIKey: XGRLSUFHELJJAB-KVVVOXFISA-M

• 680C91 IUPAC Name: 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1H-indole | CAS Registry Number: 163239-22-3 Synonyms: CHEMBL355606, SCHEMBL3262721, SCHEMBL3262726, MolPort-023-277-173, AKOS024458137, 6-Fluoro-3-[(1E)-2-(3-pyridinyl)ethenyl]-1H-indole Molecular Formula: C15H11FN2 Molecular Weight: 238.259643 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 2 InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N

• 2-Aminoethyl diphenylborinate IUPAC Name: 2-di(phenyl)boranyloxyethanamine | CAS Registry Number: 524-95-8 Synonyms: Borinic acid, Diphenylborinic acid, 2-APB, 2-Aminoethoxydiphenylborane, Tocris-1224, 2-aminoethoxydephenylborate, (2-Aminoethoxy)diphenylborane, 2-Aminoethoxydiphenylborate, 2-Aminoethyl diphenyl borate, B-(2-Aminoethoxy)diphenylborane, BSPBio_002506, (2-Aminoethoxy)(diphenyl)borane, D9754_SIGMA, SPECTRUM1505120, SPECTRUM1505159, o-(2-Aminoethyl)diphenylborinic acid, NSC17107, 42810_FLUKA, EINECS 208-366-5, CID1598 Molecular Formula: C14H16BNO Molecular Weight: 225.093940 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 2 InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N

• (Z)-1-[2-(2-aminoethyl)-N-(2-ammonioethyl)amino]diazen-1-ium-1,2-diolate IUPAC Name: N-[bis(2-aminoethyl)amino]-N-hydroxynitrous amide | CAS Registry Number: 146724-94-9 Synonyms: DETA NONOate, noc-18, DETA-NONOate, AEED/NO, NOC 18, A5581_SIGMA, CID1606, MolPort-003-847-966, MolPort-003-940-215, NSC653048, AIDS140616, AIDS-140616, 2,2'-(Hydroxynitrosohydrazino)bis-ethanamine, LS-65055, NCI60_018573, 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane, 1,1-Bis(2-aminoethyl)-3-hydroxytriazane 2-oxide, 3,3-bis(Aminoethyl)-1-hydroxy-2-oxo-1-triazene, C093285, 1-Hydroxy-2-oxo-3,3-bis(3-aminoethyl)-1-triazene Molecular Formula: C4H13N5O2 Molecular Weight: 163.178320 [g/mol] H-Bond Donor: 3 H-Bond Acceptor: 7 InChIKey: HMRRJTFDJAVRMR-UHFFFAOYSA-N

• 7α-Hydroxycholesterol IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol | CAS Registry Number: 566-26-7 Synonyms: 7alpha-Cholesterol, 7alpha-Hydroxycholesterol, 7beta-Hydroxycholesterol, 7alpha-hydroxy-cholesterol, 7-alpha-Hydroxycholesterol, Cholest-5-ene-3beta,7alpha-diol, 5-cholesten-3beta,7alpha-diol, CHEBI:17500, Cholest-5-en-3beta,7alpha-diol, CPD-266, CID107722, LMST01010013, ZINC04096158, Cholest-5-ene-3,7-diol, (3beta,7alpha)-, C03594 Molecular Formula: C27H46O2 Molecular Weight: 402.652940 [g/mol] H-Bond Donor: 2 H-Bond Acceptor: 2 InChIKey: OYXZMSRRJOYLLO-RVOWOUOISA-N

• 4μ8C IUPAC Name: 7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde | CAS Registry Number: 14003-96-4 Synonyms: 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde, 2H-1-Benzopyran-8-carboxaldehyde, 7-hydroxy-4-methyl-2-oxo-, AGN-PC-00K5FT, CHEMBL272357, CTK0B7271, MolPort-006-067-455, ALBB-006719, SBB048329, STK504078, ZINC29131676, AKOS000265727, AG-A-91948, MCULE-3171875173, BB 0256929, 7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde, 48C Molecular Formula: C11H8O4 Molecular Weight: 204.178820 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 4 InChIKey: RTHHSXOVIJWFQP-UHFFFAOYSA-N

• 9H-FLUORENE-2,7-DICARBOXAMIDE, 9-OXO-N,N'-BIS(3-PHENYLPROPYL)- IUPAC Name: 9-oxo-2-N,7-N-bis(3-phenylpropyl)fluorene-2,7-dicarboxamide | CAS Registry Number: 443794-40-9 Synonyms: SureCN4158879, CTK1C7933, DNC001000, N-bis-(3-phenyl-propyl)9-oxo-fluorene-2,7-diamide, 9H-Fluorene-2,7-dicarboxamide, 9-oxo-N,N'-bis(3-phenylpropyl)- Molecular Formula: C33H30N2O3 Molecular Weight: 502.602900 [g/mol] H-Bond Donor: 2 H-Bond Acceptor: 3 InChIKey: OKGPGSVMCACUID-UHFFFAOYSA-N

• 6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine IUPAC Name: 6-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine | CAS Registry Number: 1262888-28-7 Synonyms: Spautin 1, MLS006010730, SCHEMBL1068401, CHEMBL2391504, MolPort-008-958-388, AKOS016367939, MCULE-4088585655, NCGC00263555-02, AK161228, SMR004701692, AJ-104140, ST24045383, 6-Fluoro-N-[(4-Fluorophenyl)methyl]-4-quinazolinamine Molecular Formula: C15H11F2N3 Molecular Weight: 271.264746 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 5 InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N

• 6-Thioguanine IUPAC Name: 2-amino-3,7-dihydropurine-6-thione | CAS Registry Number: 154-42-7 Synonyms: thioguanine, Tioguanine, Tioguanin, Tabloid, Lanvis, 6-Mercaptoguanine, Wellcome U3B, Guanine, thio-, 2-Thioguanine, 2-Amino-6-mercaptopurine, 2-Amino 6MP, 2-Aminopurin-6-thiol, 2-Amino-6-purinethiol, 2-Aminopurine-6-thiol, 6-Mercapto-2-aminopurine, 2-Aminopurine-6(1H)-thione, 2-Amino-6-MP, Guanine, thio- (VAN), Tioguaninum [INN-Latin], 6-Thioguanine (6-TG) Molecular Formula: C5H5N5S Molecular Weight: 167.191700 [g/mol] H-Bond Donor: 3 H-Bond Acceptor: 4 InChIKey: WYWHKKSPHMUBEB-UHFFFAOYSA-N

• 5-Azacytidine IUPAC Name: 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one | CAS Registry Number: 320-67-2 Synonyms: 5-azacytidine, Azacitidine, Azacytidine, Ladakamycin, Vidaza, Mylosar, mylo sar, 5-azacitidine, Azacytidine, 5-, 5AzaC, Vidaza (TN), Azacitidinum [INN-Latin], Antibiotic U 18496, Azacitidina [INN-Spanish], 5-aza-CR, Azacitidine [USAN:INN], Spectrum_001262, 5-AZAC, 5-AZCR, CCRIS 60 Molecular Formula: C8H12N4O5 Molecular Weight: 244.204680 [g/mol] H-Bond Donor: 4 H-Bond Acceptor: 7 InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N

• 1-Aminobenzotriazole IUPAC Name: benzotriazol-1-amine | CAS Registry Number: 1614-12-6 Synonyms: 1-aminobenzotriazole, 1-Abtz, 1-Benzotriazolamine, 1H-Benzotriazol-1-amine, Lopac-A-3940, Lopac0_000056, MLS001056764, A3940_SIGMA, 1H-1,2,3-Benzotriazol-1-amine, 07035_FLUKA, 1H-1,2,3-Benzotriazol-1-ylamine, NSC656987, AIDS141419, NSC 114498, AIDS-141419, NSC114498, SBB004208, ZINC00230381, NCGC00015056-01, NCGC00093570-01 Molecular Formula: C6H6N4 Molecular Weight: 134.138640 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 4 InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N

• 4-(4-CHLOROPHENYL)-3-METHYL-3-BUTEN-2-ONE OXIME IUPAC Name: (NE)-N-[(Z)-4-(4-chlorophenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine | CAS Registry Number: 55224-94-7 Synonyms: 4-(4-CHLOROPHENYL)-3-METHYLBUT-3-EN-2-OXIME, AP-18 Molecular Formula: C11H12ClNO Molecular Weight: 209.672080 [g/mol] H-Bond Donor: 1 H-Bond Acceptor: 2 InChIKey: MHTJEUOFLVQMCL-XTYDYKDCSA-N

• 8-Hydroxy-2'-deoxyguanosine IUPAC Name: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6,8-dione | CAS Registry Number: 88847-89-6 Synonyms: 8-Oxoguanosine, 8-Oxo-dG, 8-Hydroxydeoxyguanosine, 8-Oxo-2'-deoxyguanine, 8-Oxo-7-hydrodeoxyguanosine, 8-Oxo-deoxyguanosine, 8-Oxo-2'-deoxyguanosine, 2a5b, 8-OHdG, 2'-deoxy-8-hydroxyguanosine, nchembio.2007.40-comp1, 8-Oxo-7,8-dihydro-2'-deoxyguanosine, nchembio.2007.33-comp31, CCRIS 8239, 7,8-Dihydro-2'-deoxy-8-oxoguanosine, CHEBI:40304, MolPort-002-054-578, AIDS088698, AIDS-088698, CID73318 Molecular Formula: C10H13N5O5 Molecular Weight: 283.240720 [g/mol] H-Bond Donor: 5 H-Bond Acceptor: 7 InChIKey: HCAJQHYUCKICQH-VPENINKCSA-N

• (Z)-1-[N-(3-AMINOPROPYL)-N-(N-PROPYL)AMINO]DIAZEN-1-IUM-1,2-DIOLATE IUPAC Name: N-[3-aminopropyl(propyl)amino]-N-hydroxynitrous amide | CAS Registry Number: 146672-58-4 Synonyms: PAPA NONOate, NOC-15, NSC634220, MolPort-006-822-677, AIDS135048, AIDS-135048, CID366046, N-propylpropaneciamine Nitric Oxide Adduct, NCI60_011383, 1-(3-Aminopropyl)-3-hydroxy-1-propyltriazane 2-oxide, 1-Hydroxy-2-oxo-3-(3-aminopropyl)-3-propyl-1-triazene Molecular Formula: C6H16N4O2 Molecular Weight: 176.216840 [g/mol] H-Bond Donor: 2 H-Bond Acceptor: 6 InChIKey: CXQCOPWRDNFJDZ-UHFFFAOYSA-N

• (3N-[(2s,3s)-2-amino-3-methyl-pentanoyl]-1,3-thiazolidine) hemifumarate IUPAC Name: 2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one;but-2-enedioic acid | CAS Registry Number: 136259-20-6 Synonyms: CTK8F0663 Molecular Formula: C13H22N2O5S Molecular Weight: 318.389180 [g/mol] H-Bond Donor: 3 H-Bond Acceptor: 7 InChIKey: ZSOPWZQRZHWYFY-UHFFFAOYSA-N