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• A 83-01
IUPAC Name: 3-(6-methylpyridin-2-yl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide | CAS Registry Number: 909910-43-6
Synonyms: ALK5 Inhibitor IV, A-83-01, Transforming Growth Factor-beta Type I Receptor Kinase Inhibitor IV, 3-(6-Methylpyridin-2-yl)-4-(4-quinolyl)-1-phenylthiocarbamoyl-1H-pyrazole, cc-656, A5480_SIGMA, CHEMBL1170377, CTK8E7450, CS-1437, RL05717, NCGC00165721-01, NCGC00165721-02, 3-(6-Methylpyridin-2-yl)-1-phenylthiocarbamoyl-4-quinolin-4-ylpyrazole, A 83-01|909910-43-6|A-83-01, 1H-Pyrazole-1-carbothioamide,3-(6-methyl-2-pyridinyl)-N-phenyl-4-(4-quinolinyl)-, 3-(6-methylpyridin-2-yl)-N-phenyl-4-quinolin-4-yl-1H-pyrazole-1-carbothioamide

Molecular Formula: C25H19N5SMolecular Weight: 421.516860 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: HIJMSZGHKQPPJS-UHFFFAOYSA-N

• A-769662
IUPAC Name: 4-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile | CAS Registry Number: 844499-71-4
Synonyms: A 769662, 4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, PubChem16661, cc-24, SureCN2669403, CHEMBL512504, CTK8E9331, CHEBI:546780, BCPP000450, ACT04835, AKOS015902474, BCP9000208, QC-6154, NCGC00250373-01, AK117003, KB-47022, FT-0653453, ST51054123, X7459, A10139

Molecular Formula: C20H12N2O3SMolecular Weight: 360.385880 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: CTESJDQKVOEUOY-UHFFFAOYSA-N

• A-803467
IUPAC Name: 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide | CAS Registry Number: 944261-79-4
Synonyms: 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide, A 803467, 5-(4-CHLOROPHENYL)-N-(3,5-DIMETHOXYPHENYL)-2-FURANCARBOXAMIDE, -dimethoxyphenylamide, AGN-PC-00RXF6, SureCN9275137, cc-433, CHEMBL250699, CTK5H6562, CHEBI:520803, MolPort-006-069-060, ABP001000, DNC001572, ZINC14982453, AG-H-89867, BCP9000209, CS-0748, RL05933, NCGC00346700-01, HY-11079

Molecular Formula: C19H16ClNO4Molecular Weight: 357.787640 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: VHKBTPQDHDSBSP-UHFFFAOYSA-N

• A-967079
IUPAC Name: N-[1-(4-fluorophenyl)-2-methylpent-1-en-3-ylidene]hydroxylamine | CAS Registry Number: 1170613-55-4
Synonyms: (1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime, ACMC-20dns3, CTK8E2555, CTK9A5759

Molecular Formula: C12H14FNOMolecular Weight: 207.244063 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: HKROEBDHHKMNBZ-UHFFFAOYSA-N

• AAL-993
IUPAC Name: 2-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide | CAS Registry Number: 269390-77-4
Synonyms: 2-((4-pyridyl)methyl)amino-N-(3-(trifluoromethyl)phenyl)benzamide, 2-[(4-pyridyl)methyl]amino-N-[3-(trifluoromethyl)phenyl]benzamide, AC1O4QQI, anthranyl amide derivative C, AAL-993, VEGFR Inihibitor, CHEMBL153843, SCHEMBL4976103, CTK8E9842, BLAFVGLBBOPRLP-UHFFFAOYSA-N, DNC004535, IN2005, KB-279273, RT-011145, 2-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide

Molecular Formula: C20H16F3N3OMolecular Weight: 371.355750 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: BLAFVGLBBOPRLP-UHFFFAOYSA-N

• Aclacinomycin A hydrochloride
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 hydrochloride | CAS Registry Number: 75443-99-1
Synonyms: Aclacinon, Aclaplastin, Aclarubicin HCl, Aclacinon (TN), Aclarubicin hydrochloride, Aclarubicina clorhidrato, Aclarubicina clorhidrato [Spanish], EINECS 278-209-3, Aclarubicin hydrochloride (JP15), CID153751, LS-93944, D01911, 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, hydrochloride, (1R-(1-alpha,2-beta,4-beta))-, 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-l-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-l-lyxo-hexopyranosyl)oxy)-, methyl ester, hydrochloride, (1R-(1alpha,2beta,4beta))-

Molecular Formula: C42H54ClNO15Molecular Weight: 848.328860 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 16

InChIKey: KUSMIBXCRZTVML-PCCPLWKKSA-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: C42H53NO15Molecular Weight: 811.867920 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 16

InChIKey: USZYSDMBJDPRIF-SVEJIMAYSA-N

• Actinomycin - D
IUPAC Name: 2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide | CAS Registry Number: 50-76-0
Synonyms: actinomycin D, Cosmegen, Lyovac cosmegen, Actinomycin Aiv, Dactinomycin D, Meractinomycin, Oncostatin K, Actinomycin IV, Actinomycin 7, DACTINOMYCIN, Actinomycin I, Chounghwamycin B, Actinomycin C1, Actinomycin I1, Acto-D, Actinomycin X 1, Actinomycin A IV, actinomycin cl, dactinomyein d, Actinomycin C(sub1)

Molecular Formula: C62H86N12O16Molecular Weight: 1255.417040 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 18

InChIKey: RJURFGZVJUQBHK-UHFFFAOYSA-N

• Adapalene
IUPAC Name: 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid | CAS Registry Number: 106685-40-9
Synonyms: ADAPALENE, Differin, Differin (TN), Adapalenum [INN-Latin], Adapaleno [INN-Spanish], Ambap2675, Adapalene [USAN:BAN:INN], Adapalene (JAN/USAN/INN), MLS000759463, CHEBI:31174, CD 271, CD271, C28H28O3, CD-271, DB00210, NCGC00164617-01, CPD000466349, SAM001246663, SMR000466349, LS-172017

Molecular Formula: C28H28O3Molecular Weight: 412.520120 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: LZCDAPDGXCYOEH-UHFFFAOYSA-N

• Adezmapimod
IUPAC Name: 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine | CAS Registry Number: 152121-47-6
Synonyms: 1pme, Tocris-1202, Tocris-1402, SB 203580, CBiol_001970, BSPBio_001104, nchembio.2007.59-comp4, SB-203580, S8307_SIGMA, SB203580, BIS0733, InSolution™ SB 203580, CHEBI:100250, MolPort-000-006-291, AIDS155260, AIDS220089, Bio1_000256, Bio1_000745, Bio1_001234, AIDS-155260

Molecular Formula: C21H16FN3OSMolecular Weight: 377.434643 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N

• AdipoRon
IUPAC Name: 2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide | CAS Registry Number: 924416-43-3
Synonyms: Acetamide,2-(4-benzoylphenoxy)-N-[1-(phenylmethyl)-4-piperidinyl]-, AMPD00101, MolPort-004-179-379, AKOS007999700, AM85966, CS-2238, MCULE-9144430657, 4CA-0114, HY-15848, QC-11438, T6897572, T7015251, 2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide

Molecular Formula: C27H28N2O3Molecular Weight: 428.522820 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: SHHUPGSHGSNPDB-UHFFFAOYSA-N

• AEBSF hydrochloride
IUPAC Name: 4-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride | CAS Registry Number: 30827-99-7
Synonyms: Pefabloc SC, AEBSF, AEBSF, Hydrochloride, MLS002153464, A8456_SIAL, 76307_FLUKA, CID186136, NSC727364, SBB003219, EU-0100132, NCGC00093623-01, SMR001230821, 4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride, 4-(2-Aminoethyl)benzenesulfonylfluoride, HCl, A-5440

Molecular Formula: C8H11ClFNO2SMolecular Weight: 239.694843 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: WRDABNWSWOHGMS-UHFFFAOYSA-N

• Afatinib
IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide | CAS Registry Number: 850140-72-6
Synonyms: Tovok, BIBW2992, BIBW 2992, Tomtovok, 439081-18-2, BIBW-2992, Gilotrif, S1011_Selleck, CHEBI:61390, Tovok, BIBW2992, UNII-41UD74L59M, CHEMBL1173655, CHEBI:750126, FT-0083487, (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide, (S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide, 2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, 915958-11-1, N-[4-[(3-Chloro-4-fluorophenyl)amino]-7-[[(3''S'')-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4(dimethylamino)-2-butenamide

Molecular Formula: C24H25ClFN5O3Molecular Weight: 485.938403 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 8

InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N

• Afegostat D-Tartrate
IUPAC Name: (2S,3S)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol | CAS Registry Number: 957230-65-8
Synonyms: Afegostat tartrate, (3R,4R,5R)-5-(HYDROXYMETHYL)-3,4-PIPERIDINEDIOL (2S,3S)-2,3-DIHYDROXYBUTANEDIOATE, Afegostat tartrate [USAN], Isofagomine D-Tartrate, UNII-285ZJJ9773, CTK5H8127, 919364-56-0, AT2101, AG-H-93697, AT 2101, (3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol hydrogen (2R,3R)-2,3-dihydroxybutanedioate (salt), 3,4-Piperidinediol, 5-(hydroxymethyl)-, (3R,4R,5R)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

Molecular Formula: C10H19NO9Molecular Weight: 297.259160 [g/mol]
H-Bond Donor: 8H-Bond Acceptor: 10

InChIKey: ULBPPCHRAVUQMC-AWUBODBRSA-N

• AG490
IUPAC Name: (E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide | CAS Registry Number: 133550-30-8
Synonyms: Tyrphostin B42, 2-Propenamide, Tyrphostin AG 490, tyrphostin AG-490, Tyrphostin deriv. 42, Tocris-0414, BiomolKI_000025, Lopac-T-3434, Tyrphostin-?AG-?490, BiomolKI2_000033, Lopac0_001166, BSPBio_001396, MLS002153172, T3434_SIGMA, AG 490, AG-490, CHEBI:187221, MolPort-001-761-274, AIDS080808, HMS1989F18

Molecular Formula: C17H14N2O3Molecular Weight: 294.304660 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N

• AGI-5198
IUPAC Name: N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide | CAS Registry Number: 1355326-35-0
Synonyms: CHEMBL2180727, AGI5198, QCR-214, AGI 5198, CS-1429, NCGC00347934-01, S900006220, AGI-5198|1355326-35-0|AGI5198|AGI 5198|IDH C35, N-cyclohexyl-2-(N-(3-fluorophenyl)-2-(2-methyl-1H-imidazol-1-yl)acetamido)-2-o-tolylacetamide

Molecular Formula: C27H31FN4O2Molecular Weight: 462.559043 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N

• AH 6809
IUPAC Name: 9-oxo-6-propan-2-yloxyxanthene-2-carboxylic acid | CAS Registry Number: 33458-93-4
Synonyms: Tocris-0671, AH-6809, C17H14O5, AH6809, CID119461, PDSP1_001548, PDSP2_001532, 6-Isopropoxy-9-oxoxanthene-2-carboxylic acid, NCGC00024721-01, LS-174420, C053876, L000101, 6-(1-Methylethoxy)-9-oxo-9H-xanthene-2-carboxylic acid, 9H-Xanthene-2-carboxylic acid, 6-(1-methylethoxy)-9-oxo-, BRD-K59339270-001-01-8

Molecular Formula: C17H14O5Molecular Weight: 298.290060 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: AQFFXPQJLZFABJ-UHFFFAOYSA-N

• AH-7614
IUPAC Name: 4-methyl-N-(9H-xanthen-9-yl)benzenesulfonamide | CAS Registry Number: 6326-06-3
Synonyms: p-Toluenesulfonamide, N-(xanthen-9-yl)-, CHEMBL3311302, 4-Methyl-N-(9H-xanthen-9-yl)benzenesulfonamide, 4-Methyl-N-(9H-xanthen-9-yl)-benzenesulfonamide, NSC31171, AC1L5PAO, AC1Q2LOE, ChemDiv3_003436, AC1Q6U4U, Oprea1_006107, Oprea1_382032, N-Tosyl-9H-xanthene-9-amine, STOCK2S-31453, MolPort-000-248-957, OZCQEUZTOAAWDK-UHFFFAOYSA-N, HMS1482M04, ZINC626613, BDBM50044874, NSC-31171, STK325647

Molecular Formula: C20H17NO3SMolecular Weight: 351.420 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N

• AICAR
IUPAC Name: 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide | CAS Registry Number: 2627-69-2
Synonyms: ACADESINE, AICA-riboside, Arasine, Protara, AIC-Riboside, Z-Riboside, AICA riboside, AICA, Acadesine (USAN/INN), Acadesinum [INN-Latin], Acadesina [INN-Spanish], Acadesine [USAN:BAN:INN], AIDS016108, AIDS-016108, EINECS 220-097-5, HSCI1_000213, NSC105823, GP-1-110, NSC 105823, 5-Aminoimidazole-4-carboxamide riboside

Molecular Formula: C9H14N4O5Molecular Weight: 258.231260 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 8

InChIKey: RTRQQBHATOEIAF-UUOKFMHZSA-N

• AK-7
IUPAC Name: 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide | CAS Registry Number: 420831-40-9
Synonyms: ZINC01159030, AC1LP8WE, Ambcb6672313, SureCN1095726, Oprea1_876929, UNII-308B6B695N, MolPort-002-216-322, AKOS001632674, MCULE-6804773508, NCGC00347936-01, EU-0004902, 3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide, T7023203, Benzamide, N-(3-bromophenyl)-3-((hexahydro-1H-azepin-1-yl)sulfonyl)-

Molecular Formula: C19H21BrN2O3SMolecular Weight: 437.350640 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: IYAYHZZWYNXHEQ-UHFFFAOYSA-N

• Alamethicin
Synonyms: ALAMETHICIN, NSC243043

Molecular Formula: C77H128N20O22Molecular Weight: 1685.961020 [g/mol]
H-Bond Donor: 19H-Bond Acceptor: 22

InChIKey: SFQRKNMLOAVJGS-UHFFFAOYSA-N

• Aloxistatin
IUPAC Name: ethyl (2S,3S)-3-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate | CAS Registry Number: 88321-09-9
Synonyms: Loxistatin, E-64D, CID393035, NSC694281, NCI60_033765, (2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane ethyl ester, EST

Molecular Formula: C17H30N2O5Molecular Weight: 342.430500 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: SRVFFFJZQVENJC-TTZKSVMKSA-N

• ALSTERPAULLONE
IUPAC Name: 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one | CAS Registry Number: 237430-03-4
Synonyms: alsterpaullone, 9-Nitropaullone, MLS002702475, NSC 705701, NSC-705701, 9-Nitro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one, Paullone Analog 1, AC1NMCUD, Kinome_3754, 1q3w, SureCN2170104, Alsterpaullone derivative, 2, CBiol_001723, Lopac0_000057, A4847_SIGMA, CHEMBL50894, CTK8F0374, MolPort-003-983-851, Bio1_000009, Bio1_000498

Molecular Formula: C16H11N3O3Molecular Weight: 293.276840 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: OLUKILHGKRVDCT-UHFFFAOYSA-N

• AM 404
IUPAC Name: (5Z,8Z,11Z,14Z)-N-(4-hydroxyphenyl)icosa-5,8,11,14-tetraenamide | CAS Registry Number: 198022-70-7
Synonyms: Tocris-1116, am404, A262_SIGMA, MLS000758246, MLS001424005, H1911_SIGMA, N-(4-Hydroxyphenyl)arachidonylamide, AM-404, CHEBI:155384, MolPort-003-940-109, HMS2051K03, N-(4-Hydroxyphenyl)-arachidonylamide, NCGC00025010-01, ZINC03871503, CID6604822, CPD000449274, SAM001246965, SMR000449274, C107594, N-(4-hydroxyphenyl)-eicosa-5,8,11,14-tetraenamide

Molecular Formula: C26H37NO2Molecular Weight: 395.577480 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: IJBZOOZRAXHERC-DOFZRALJSA-N

• Ambroxol
IUPAC Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol | CAS Registry Number: 18683-91-5
Synonyms: ambroxol, Ambroxocompren, Ambrohexal, Ambrolitic, Bronchopront, Bronchowern, Dinobroxol, Farmabroxol, Mucosolvan, Mucotablin, Sekretovit, Abrohexal, Ambrobeta, Ambrofur, Ambroten, Ambroxin, Duramucal, Expeflen, Flavamed, Frenopect

Molecular Formula: C13H18Br2N2OMolecular Weight: 378.102820 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 3

InChIKey: JBDGDEWWOUBZPM-UHFFFAOYSA-N

• Amifostine
IUPAC Name: 2-(3-aminopropylamino)ethylsulfanylphosphonic acid | CAS Registry Number: 20537-88-6
Synonyms: amifostine, Ethiofos, Gammaphos, Ethyol, Sapep, Apaetp, WR 2721, Aminopropylaminoethyl thiophosphate, NSC296961, NSC-296961, AU-95722, UNII-ILA426L95O, YM-08310, 2-(3-Aminopropylamino)ethyl thiophosphate, CHEBI:2636, NSC 296961, S-(2-(3-Aminopropylamino)ethyl) phosphorothioate, WR 2721C, Amifostina, Amifostinum

Molecular Formula: C5H15N2O3PSMolecular Weight: 214.222962 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 6

InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N

• Aminoquinol
IUPAC Name: 4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine | CAS Registry Number: 10023-54-8
Synonyms: Aminoquinolum, Aminoquinol [INN], UNII-CH1Y88E2AY, GNF-Pf-2659, STOCK6S-15510, CHEBI:687797, MolPort-001-783-630, STK803174, CID5708341, NCGC00160524-01, BAS 00347555, 7-Chlor-2-(2-chlorstyryl)-4-((4-diethylamino-1-methylbutyl)amino)chinolin, 7-Chloro-2-(o-chlorostyryl)-4-((4-diethylamino)-1-methylbutyl)amino)quinoline, N~4~-{7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}-N~1~,N~1~-diethylpentane-1,4-diamine

Molecular Formula: C26H31Cl2N3Molecular Weight: 456.450440 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: CMLVHSVFSYNMGM-WYMLVPIESA-N

• Amiodarone hydrochloride
IUPAC Name: (2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodophenyl]methanone hydrochloride | CAS Registry Number: 19774-82-4
Synonyms: amiodarone, Cordarone, Ancaron, Cordarone (TN), Prestwick_707, Ancaron (TN), MLS000028520, MLS001076313, SPECTRUM2300165, Amiodarone hydrochloride (JAN), calcium channel (L type) blocker, CID441325, RJC 02270, NCGC00093613-01, NCGC00093613-02, NCGC00093613-03, NCGC00093613-04, CPD000058296, SAM001246646, SMR000058296

Molecular Formula: C25H30ClI2NO3Molecular Weight: 681.772540 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: ITPDYQOUSLNIHG-UHFFFAOYSA-N

• Amlexanox
IUPAC Name: 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid | CAS Registry Number: 68302-57-8
Synonyms: amlexanox, Aphthasol, Amoxanox, Solfa, Amlenanox, Aptheal, Apthera, Elics, OraRinse, Amlexanoxum [Latin], Amlexanoxo [Spanish], OraDisc A, Aphthasol (TN), Solfa (TN), Amlexanox [USAN:INN:JAN], CCRIS 2686, AA-673, Amlexanox (JAN/USAN/INN), CHX 3673, MLS000759466

Molecular Formula: C16H14N2O4Molecular Weight: 298.293360 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N

• Amlodipine
IUPAC Name: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate | CAS Registry Number: 88150-42-9
Synonyms: amlodipine, Norvasc, Amlocard, Amlodis, Coroval, Lipinox, Lotrel, Exforge, Amlodipinum [Latin], Mixture Name, Amlodipino [Spanish], Amlodipine besilate, AMLODIPINE BASE, Amlodipine (INN), Norvasc (TN), Amlodipine Free Base, Ambap6294, Amlodipine [INN:BAN], Spectrum2_000486, Spectrum3_001004

Molecular Formula: C20H25ClN2O5Molecular Weight: 408.875900 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N

• Ammonium Ionophore I
Synonyms: nonactin, Werramycin-A, Ammonium ionophore, Ammonium ionophore I, Macrotetrolide analogue, Antibiotic from Actinomycete, Upjohn 170t (high melting), UPJOHN 170T, high melting, AKD-1A, TA-25-M-I, N2286_SIGMA, NSC52141, STOCK1N-31253, 09877_FLUKA, 74155_FLUKA, 74155_SIGMA, EINECS 229-911-3, 5342 PFW 19, CHEBI:172334, E-79-C

Molecular Formula: C40H64O12Molecular Weight: 736.928960 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 12

InChIKey: RMIXHJPMNBXMBU-QIIXEHPYSA-N

• ANA-12
IUPAC Name: N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide | CAS Registry Number: 219766-25-3
Synonyms: N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide, AGN-PC-0KLAJE, AC1ME2YP, Maybridge1_001394, Oprea1_341312, HMS545H08, MolPort-002-891-751, BTB06525, AKOS024458344, CCG-222404, S7745,219766-25-3, N2-(2-{[(2-oxoazepan-3-yl)amino]carbonyl}phenyl)benzo[b]thiophene-2-carboxamide

Molecular Formula: C22H21N3O3SMolecular Weight: 407.485440 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: TUSCYCAIGRVBMD-UHFFFAOYSA-N

• Anandamide
IUPAC Name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide | CAS Registry Number: 94421-68-8
Synonyms: Arachidonylethanolamide, Arachidonoyl ethanolamide, Arachidonoyl-EA, [3H]Anandamide, AnNH, [14C]Anandamide, arachidonoylethanolamide, nchembio.86-comp2, nchembio.129-comp2, Arachidonyl ethanolamide, n-arachidonoylethanolamide, Anandamide (20.4, n-6), N-Arachidonoylethanolamine, anandamide (20.4,n-6), N-Arachidonoyl-2-hydroxyethylamide, N-arachidonoyl ethanolamine, BSPBio_001533, N-(2-hydroxyethyl)arachidonamide, A0580_SIGMA, N-(2-Hydroxyethyl)anachidonamide

Molecular Formula: C22H37NO2Molecular Weight: 347.534680 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-N

• Andrographolide
IUPAC Name: (3E)-3-[2-[(1R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one | CAS Registry Number: 5508-58-7
Synonyms: Andrographis, EINECS 226-852-5, NSC 383468, C20H30O5, CID6436016, LS-70361, 2(3H)-Furanone, 3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-, (1R-(1-alpha(E(S*)),4a-beta,5-alpha,6-alpha,8a-alpha))-, 3-(2-(Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one

Molecular Formula: C20H30O5Molecular Weight: 350.449200 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: BOJKULTULYSRAS-ZJFCSBQFSA-N

• Anisomycin
IUPAC Name: [(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate | CAS Registry Number: 22862-76-6
Synonyms: anisomycin, Flagecidin, (-) Anisomycin, Upjohn 204t3, Anisomycin hydrochloride, Spectrum_001534, Prestwick3_000412, Spectrum2_000632, Spectrum4_000748, Spectrum5_001495, CBiol_002064, BSPBio_000364, BSPBio_001436, KBioGR_001076, KBioSS_002014, MLS001066392, NSC76712, A9789_SIGMA, DivK1c_000855, SPECTRUM1503906

Molecular Formula: C14H19NO4Molecular Weight: 265.304960 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N

• Ansamitocin P 3'
Synonyms: Maytansinol butyrate, Ansamitocin P-3', ansamitocin P 3', Antibiotic C 15003P3', C32H43ClN2O9, LS-89378, C 15003 P-3', 3-De(2-(acetylmethylamino)propionyloxy)-3-hydroxymaytansine butyrate (ester), Maytansine, 3-de(2-(acetylmethylamino)propionyloxy)-3-hydroxy-, butyrate (ester), Maytansine, O(sup 3)-de(2-(acetylmethylamino)-1-oxopropyl)-O(sup 3)-(1-oxobutyl)-, Maytansine, O(sup 3)-de(2-(acetylmethylamino)-1-oxopropyl)-O(sup 3)-(1-oxobutyl)- (9CI)

Molecular Formula: C32H43ClN2O9Molecular Weight: 635.144820 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 9

InChIKey: WLKHTIAFMSHJLG-BYXOJEECSA-N

• Antipain dihydrochloride
IUPAC Name: 2-[[5-(diaminomethylideneamino)-1-[[1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid hydrochloride | CAS Registry Number: 37682-72-7
Synonyms: Antipain, Antipain hydrochloride, L-VALINAMIDE, NSC727367, 37691-11-5, L-Valinamide, N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]~ -L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-,hydrochloride

Molecular Formula: C27H45ClN10O6Molecular Weight: 641.162600 [g/mol]
H-Bond Donor: 10H-Bond Acceptor: 12

InChIKey: RJRYYNKRPUWLRZ-UHFFFAOYSA-N

• Apabetalone
IUPAC Name: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1H-quinazolin-4-one | CAS Registry Number: 1044870-39-4
Synonyms: 2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one, 2-[4-(2-Hydroxyethoxy)-3,5-Dimethylphenyl]-5,7-Dimethoxyquinazolin-4(3h)-One, 1K0, SureCN145019, UNII-8R4A7GDZ1D, CHEMBL2393130, RVX-208, QC-216, AKOS016008772, RVX-000222, AK110565, BD229143, RVX-208(RVX-000222), KB-222054, S7295,RVX-000222,1044870-39-4

Molecular Formula: C20H22N2O5Molecular Weight: 370.399080 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N

• Apafant
Synonyms: triazolodiazepine, Apafanto, Apafantum, Apafantum [INN-Latin], Apafanto [INN-Spanish], Apafant [USAN:INN], Web 2086, WEB 2086BS, UNII-J613NI05SV, C22H22ClN5O2S, Oprea1_587188, WEB-2086, WEB2086, CHEBI:124420, MolPort-003-844-652, CID65889, BRN 4302553, DE-081, PDSP1_000669, PDSP2_000659

Molecular Formula: C22H22ClN5O2SMolecular Weight: 455.960380 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 5

InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N

• Aphidicolin
Synonyms: aphidicolin, CBiol_001873, BSPBio_001438, KBioGR_000158, KBioSS_000158, MLS000069677, A0781_SIAL, Aphidicolin Nigrospora sphaerica, CCRIS 1783, MEGxm0_000277, ACon0_000080, ACon1_000511, BCBcMAP01_000163, KBio2_000158, KBio2_002726, KBio2_005294, KBio3_000315, KBio3_000316, ICI 69653, NSC234714

Molecular Formula: C20H34O4Molecular Weight: 338.481560 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 4

InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N

• Apicidin
IUPAC Name: (3R,6R,9R)-3-[(2R)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone | CAS Registry Number: 183506-66-3

Molecular Formula: C34H49N5O6Molecular Weight: 623.800 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: JWOGUUIOCYMBPV-IZFNRPLCSA-N

• Apigenin
IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | CAS Registry Number: 520-36-5
Synonyms: apigenin, Apigenine, Chamomile, Apigenol, Spigenin, Versulin, 4',5,7-Trihydroxyflavone, Pelargidenon 1449, Prestwick_719, C.I. Natural Yellow 1, nchembio790-comp26, Tocris-1227, 5,7,4'-Trihydroxyflavone, BiomolKI_000078, Prestwick0_000414, Prestwick1_000414, Prestwick2_000414, Prestwick3_000414, Spectrum2_000428, Spectrum3_001882

Molecular Formula: C15H10O5Molecular Weight: 270.236900 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 5

InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N

• Apoptolidin
Synonyms: CTK8F0386

Molecular Formula: C20H25O3Molecular Weight: 313.410700 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: QBFOROOIONKELJ-RTBURBONSA-N

• AR-A014418
IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea | CAS Registry Number: 487021-52-3
Synonyms: GSK-3beta Inhibitor VIII, N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA, InSolution™ GSK-3beta Inhibitor VIII, 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea, N-(4-Methoxybenzyl)-N′-(5-nitro-1,3-thiazol-2-yl)urea, Kinome_1268, 1q5k, GSK-3 Inhibitor VIII, AC1L9LI6, CHEMBL259850, CHEBI:46044, CTK8E8886, QCR-251, CHEBI:530532, HMS3229G16, AR-AO 14418, DNC009071, HSCI1_000278, IN1309, IN1316

Molecular Formula: C12H12N4O4SMolecular Weight: 308.313080 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N

• Argatroban
IUPAC Name: (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid | CAS Registry Number: 74863-84-6
Synonyms: argatroban, NCGC00164592-01, TL8005144, C04931, (2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-arginyl)]-2-piperadinecarboxylic acid

Molecular Formula: C23H36N6O5SMolecular Weight: 508.634140 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 10

InChIKey: KXNPVXPOPUZYGB-VSVYTNTFSA-N

• Aripiprazole
IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one | CAS Registry Number: 129722-12-9
Synonyms: Abilify, Abilitat, Abilify Discmelt, Aripirazole, Discmelt, Aripiprazole [USAN], Abilify (TN), OPC 31, Opc 14597, OPC-14597, HSDB 7320, MLS000759517, MLS001165779, MLS001195621, MLS001424078, C23H27Cl2N3O2, Aripiprazole (JAN/USAN/INN), OPC-31, STOCK6S-52961, CHEBI:31236

Molecular Formula: C23H27Cl2N3O2Molecular Weight: 448.385380 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N

• AS-041164
IUPAC Name: (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione | CAS Registry Number: 6318-41-8
Synonyms: (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione, NSC31098, AC1LOSQO, AC1Q6G3Y, MolPort-001-838-766, NSC-31098, STL290856, ZINC01083224, AKOS000412297, LT00113229, AB-478/30282005, 5-(1,3-benzodioxol-5-ylmethylene)-1,3-thiazolidine-2,4-dione, (5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione

Molecular Formula: C11H7NO4SMolecular Weight: 249.242580 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: SDGWAUUPHUBJNQ-RUDMXATFSA-N

• AS8351
IUPAC Name: N'-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]pyridine-4-carbohydrazide | CAS Registry Number: 796-42-9
Synonyms: 2-H-1-NI-hydrazone, 311 cpd, CBDivE_006818, MLS002702858, CHEBI:483749, MolPort-000-279-918, NSC51355, STK037070, CID5353827, NCI60_004242, SMR001495738, 2-Hydroxy-1-naphthylaldehyde isonicotinoyl hydrazone, 2-hydroxy-1-naphthaldehyde isonicotinoyl hydrazone, C120275, N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]pyridine-4-carbohydrazide

Molecular Formula: C17H13N3O2Molecular Weight: 291.304020 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: UBECDIQQXGETMR-PTNGSMBKSA-N

• Ascomycin [fk-520]
Synonyms: ascomycin, AIDS093221, AIDS-093221, NSC106410, FR-900520, 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-

Molecular Formula: C43H69NO12Molecular Weight: 792.007460 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 12

InChIKey: ZDQSOHOQTUFQEM-BFFCMSJVSA-N

• Astemizole
IUPAC Name: 1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine | CAS Registry Number: 68844-77-9
Synonyms: astemizole, Hismanal, Histaminos, Paralergin, Alermizol, Astemison, Hestazol, Histamen, Wareezol, Laridal, Metodih, Retolen, Kelp, Novo-mastizol A, Astemizol [German], [3H]Astemizole, Prestwick_35, nchembio732-comp2, nchembio806-comp1, Astemizol [INN-Spanish]

Molecular Formula: C28H31FN4OMolecular Weight: 458.570343 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 6

InChIKey: GXDALQBWZGODGZ-UHFFFAOYSA-N


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