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• A-83-01; 3-(6-METHYL-PYRIDIN-2-YL)-N-PHENYL-4-(4-QUINOLINYL)-1H-PYRAZOLE-1-CARBOTHIOAMIDE
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, 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

• A23187
IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid | CAS Registry Number: 52665-69-7
Synonyms: Calcimycin, Ionophore A23187, Antibiotic A23187, Spectrum_001976, UPCMLD-DP093, CBiol_001742, BSPBio_001576, KBioGR_000296, KBioSS_000296, KBioSS_002542, DivK1c_000618, UPCMLD-DP093:001, UPCMLD-DP093:002, UPCMLD-DP093:003, EINECS 258-084-1, KBio1_000618, KBio2_000296, KBio2_002533, KBio2_002864, KBio2_005101

Molecular Formula: C29H37N3O6Molecular Weight: 523.620580 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 8

InChIKey: HIYAVKIYRIFSCZ-CVXKHCKVSA-N

• A967079
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

• Acetic Acid, 2-[[4-Chloro-6-[(2,3-Dimethylphenyl)amino]-2-Pyrimidinyl]thio]-
IUPAC Name: 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid | CAS Registry Number: 50892-23-4
Synonyms: Pirinixic acid, Pirnixic acid, Acido pirinixico, Acide pirinixique, Acidum pirinixicum, CXPTA, Pirinixic acid [INN], Tocris-1312, Wyeth 14,643, Spectrum5_001947, Wyeth-14643, CCRIS 133, Wyeth-14,643, NCIStruc1_001774, NCIStruc2_001509, WY-14643, UNII-86C4MRT55A, Acide pirinixique [INN-French], Acido pirinixico [INN-Spanish], Acidum pirinixicum [INN-Latin]

Molecular Formula: C14H14ClN3O2SMolecular Weight: 323.797860 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N

• Acetyl trans-resveratrol
IUPAC Name: [4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] acetate | CAS Registry Number: 42206-94-0
Synonyms: Acetyl-trans-resveratrol, 3,4',5-Triacetoxy-trans-stilbene, AC1NZHQT, trans-Triacetylresveratrol, Spectrum5_000404, SureCN717979, trans-Resveratrol triacetate, BSPBio_003463, SPECTRUM1504041, CHEMBL597744, MolPort-001-758-966, CCG-38752, ZINC03978778, AKOS015915099, RP17687, SDCCGMLS-0066784.P001, NCGC00095675-01, NCGC00095675-02, BL000679, KB-85462

Molecular Formula: C20H18O6Molecular Weight: 354.353320 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 6

InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-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

• ACLARUBICIN HCL
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, Aclacinomycin A hydrochloride, 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

• 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

• 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

• 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

• AG 1296; 6,7-DIMETHOXY-2-PHENYLQUINOXALINE
IUPAC Name: 6,7-dimethoxy-2-phenylquinoxaline | CAS Registry Number: 146535-11-7
Synonyms: Tyrphostin AG 1296, tyrphostin-AG1296, BiomolKI_000055, BiomolKI2_000061, 6,7-Dimethoxy-3-phenylquinoxaline, BSPBio_001422, KBioGR_000142, KBioSS_000142, ag1296, KBio2_000142, KBio2_002710, KBio2_005278, KBio3_000283, KBio3_000284, CID2049, CHEBI:209185, Bio2_000142, Bio2_000622, HMS1989H04, 6,7-Dimethoxy-2-phenylquinozaline

Molecular Formula: C16H14N2O2Molecular Weight: 266.294560 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: QNOXYUNHIGOWNY-UHFFFAOYSA-N

• AG 490; (E)-2-CYANO-3-(3,4-DIHYDROPHENYL)-N-BENZYL-2-PRO PENAMIDE
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, AG490, Lopac0_001166, BSPBio_001396, MLS002153172, T3434_SIGMA, AG 490, AG-490, CHEBI:187221, MolPort-001-761-274, AIDS080808

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; 6-ISOPROPOXY-9-XANTHONE-2-CARBOXYLIC ACID
IUPAC Name: 9-oxo-6-propan-2-yloxyxanthene-2-carboxylic acid | CAS Registry Number: 33458-93-4
Synonyms: Tocris-0671, AH 6809, 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

• ALAMETHICIN, >98%
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 Hcl
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

• 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 HCI
IUPAC Name: (2-butyl-1-benzofuran-3-yl)-[4-(2-diethylaminoethyloxy)-3,5-diiodophenyl]methanone hydrochloride | CAS Registry Number: 19774-82-4
Synonyms: Amiodarone hydrochloride, 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

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

• ANANDAMIDE
IUPAC Name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide | CAS Registry Number: 94421-68-8
Synonyms: Anandamide, 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

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

• 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 (CAS: 183506-66-3)
• 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-AO 14418
IUPAC Name: 1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea | CAS Registry Number: 487021-52-3
Synonyms: AR-A014418, 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, DNC009071, HSCI1_000278, IN1309, IN1316

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

InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-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

• 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

• Auranofin
IUPAC Name: gold(1+); 3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate; triethylphosphane | CAS Registry Number: 34031-32-8
Synonyms: AURANOFIN, NSC321521, SK&F 39162, (1-Thio-.beta.-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate, Gold, (1-thio-.beta.-D-glucopyranosato)(triethylphosphine)-, 2,3,4,6-tetraacetate, Gold, (2,3,4,6-tetra-O-acetyl-1-thio-.beta.-D-glucopyranosato-S)(triethylphosphine)-

Molecular Formula: C20H34AuO9PSMolecular Weight: 678.483871 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 10

InChIKey: AUJRCFUBUPVWSZ-UHFFFAOYSA-M

• Axitinib
IUPAC Name: N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide | CAS Registry Number: 319460-85-0
Synonyms: Axitinib [USAN], AG-013736, CID6450551, AG-13736, AG 013736, Benzamide, N-methyl-2-((3-((1E)-2-(2-pyridinyl)ethenyl)-1H-indazo)-6-yl)thio)-, N-methyl-2-((3-((1E)-2-(pyridin-2-yl)ethenyl)-1H-indazol-6-yl)sulfanyl)benzamide, 790713-39-2

Molecular Formula: C22H18N4OSMolecular Weight: 386.469520 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N

• Bafilomycin A1, From Streptomyces Griseus
IUPAC Name: (2Z,4E,6R,7S,8S,10E,12E,14S,15R)-15-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-7-hydroxy-2,14-dimethoxy-4,6,8,10-tetramethyl-16-oxacyclohexadeca-2,4,10,12-tetraen-1-one | CAS Registry Number: 88899-55-2
Synonyms: bafilomycin A1, nchembio.150-comp2, BSPBio_001470, MEGxm0_000385, ACon0_000813, CHEBI:22689, MolPort-001-739-960, AIDS160231, NSC 381866, AIDS-160231, C35H58O9, CPD-10325, NSC381866, CID6436223, LS-178068, Hygrolidin, 21-O-de(3-carboxy-1-oxo-2-propenyl)-2-demethyl-2-methoxy-24-methyl-, (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one

Molecular Formula: C35H58O9Molecular Weight: 622.829620 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 9

InChIKey: XDHNQDDQEHDUTM-JQWOJBOSSA-N

• Baicalein
IUPAC Name: 5,6,7-trihydroxy-2-phenylchromen-4-one | CAS Registry Number: 491-67-8
Synonyms: baicalein, 5,6,7-Trihydroxyflavone, Biacalein, Sho-saiko-to, nchembio.65-comp3, Spectrum_000427, Tocris-1761, SpecPlus_000758, Spectrum2_000466, Spectrum3_001608, Spectrum4_000537, Spectrum5_001418, Oprea1_765614, BSPBio_003215, KBioGR_001173, KBioSS_000907, DivK1c_006854, SPECTRUM1504002, SPBio_000572, NSC661431

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

InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N

• Bapta-Am
IUPAC Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate | CAS Registry Number: 126150-97-8
Synonyms: BAPTA-AM, BAPTA/AM, BSPBio_001472, A1076_SIGMA, Bio1_000382, 11696_FLUKA, CID2293, OR2370T, Bio1_000871, Bio1_001360, NCGC00163427-01, NCGC00163427-02, BRD-K40919711-001-02-4, 1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid tetrakis(acetoxymethyl ester), 1,2-bis(o-AMINOPHENOXY)ETHANE-N,N,N',N'-TETRAACETIC ACID TETRAACETOXYMETHYL ESTER, 1,2-bis(o-Aminophenoxy)ethane-N,N,N′,N′-tetraacetic Acid Tetra(acetoxymethyl) Ester

Molecular Formula: C34H40N2O18Molecular Weight: 764.684000 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 20

InChIKey: YJIYWYAMZFVECX-UHFFFAOYSA-N

• BAY 11-7821
IUPAC Name: (E)-3-(4-methylphenyl)sulfonylprop-2-enenitrile | CAS Registry Number: 19542-67-7
Synonyms: BAY11 compound, 3-tosylacrylonitrile, nchembio.212-comp5, nchembio790-comp27, Caswell No. 859A, Curator_000002, BiomolKI_000065, bay 11-7082, BiomolKI2_000006, BSPBio_001197, B5556_SIGMA, CHEBI:537908, MolPort-000-421-351, Bay 11-7821, HMS1412B18, HMS1990K19, BAY117082, ZINC02568458, BAY-117082, BAY11-7082

Molecular Formula: C10H9NO2SMolecular Weight: 207.248960 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: DOEWDSDBFRHVAP-KRXBUXKQSA-N

• Beauvericin
IUPAC Name: 2,8,14-tribenzyl-3,9,15-trimethyl-5,11,17-tri(propan-2-yl)-6,12,18-trioxa-3,9,15-triazacyclooctadecane-1,4,7,10,13,16-hexone | CAS Registry Number: 26048-05-5
Synonyms: B7510_SIGMA, CID105014, NSC708472, NCI60_038416, C11590, cyclo(D-alpha-Hydroxyisovaleryl-L-N-methyl-Phe)3, 1,7,13-Trioxa-4,10,16-triazacyclooctadecane, cyclic peptide deriv., Cyclo(D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl-D~ -.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl-D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl)

Molecular Formula: C45H57N3O9Molecular Weight: 783.948780 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 9

InChIKey: GYSCAQFHASJXRS-UHFFFAOYSA-N

• BENZAMIL
IUPAC Name: 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide | CAS Registry Number: 2898-76-2
Synonyms: Benzamil, Benzamil hydrochloride, Prestwick0_000657, Prestwick1_000657, Prestwick2_000657, Prestwick3_000657, Spectrum3_001823, Lopac-B-2417, Lopac0_000211, BSPBio_000693, BSPBio_001580, BSPBio_003465, KBioGR_000300, KBioSS_000300, DivK1c_001001, SPBio_002614, BPBio1_000763, KBio1_001001, KBio2_000300, KBio2_002868

Molecular Formula: C13H14ClN7OMolecular Weight: 319.749560 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 7

InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N

• Benzeneacetonitrile, 4-[2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-a,a-dimethyl-
IUPAC Name: 2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile | CAS Registry Number: 915019-65-7
Synonyms: NVP-BEZ235, BEZ235, BEZ-235, NVP-BEZ 235, BEZ 235, NVPBEZ235, 2-methyl-2-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)propanenitrile, NVP BEZ235, S1009_Selleck, Kinome_2911, NVP-BEZ-235, CHEBI:71952, MolPort-005-737-784, NVP-BEZ235, BEZ235, ZINC24760115, ST51056474, 2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile, S14-0511, dactolisib, 2-(4-(2,3-dihydro-3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methylpropanenitrile

Molecular Formula: C30H23N5OMolecular Weight: 469.536520 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: JOGKUKXHTYWRGZ-UHFFFAOYSA-N

• Benzoic acid, 4-[methyl(2-phenyl-4-thiazolyl)amino]-, ethyl ester
IUPAC Name: ethyl 4-[methyl-(2-phenyl-1,3-thiazol-4-yl)amino]benzoate | CAS Registry Number: 880090-88-0
Synonyms: Neuropathiazol, Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate, KHS2, AGN-PC-00DQVN, SureCN8238620, CTK8B5416, MolPort-021-804-977, BCPP000150, ANW-48675, IN1203, AKOS015919526, AG-L-66356, BCP9000986, QC-8217, AK-48564, BR-48564, KB-75366, W9032, Benzoic acid,4-[methyl(2-phenyl-4-thiazolyl)amino]-,ethyl ester

Molecular Formula: C19H18N2O2SMolecular Weight: 338.423420 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 5

InChIKey: MGKYEWWFHSESJN-UHFFFAOYSA-N


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