Organoheterocyclic compounds
Myristicin, TRC
CAS: 607-91-0 Molecular Formula: C11 H12 O3 Molecular Weight (g/mol): 192.21 Synonym: 1,3-Benzodioxole, 4-methoxy-6-(2-propen-1-yl)-,1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI),Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)- (7CI,8CI),Myristicin (6CI),4-Methoxy-6-(2-propen-1-yl)-1,3-benzodioxole,5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene,6-Allyl-4-methoxy-1,3-benzodioxole,Myristicine IUPAC Name: 4-methoxy-6-prop-2-enyl-1,3-benzodioxole SMILES: COc1cc(CC=C)cc2OCOc12
Ampicillin, TRC
CAS: 69-53-4 Molecular Formula: C16 H19 N3 O4 S Molecular Weight (g/mol): 349.4 Synonym: Ampicillin, anhydrous,(2S,5R,6R)-6-[[(2R)-2-Amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
Cyrene, TRC
CAS: 53716-82-8 Molecular Formula: C6H8O3 Molecular Weight (g/mol): 128.13 Synonym: (1S,5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one,(5R)-6,8-Dioxabicyclo[3.2.1]octan-4-one,Cyrene,Dihydrolevoglucosenone IUPAC Name: (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one SMILES: O=C1CC[C@H]2CO[C@@H]1O2
Clothianidin, TRC
CAS: 210880-92-5 Molecular Formula: C6 H8 Cl N5 O2 S Molecular Weight (g/mol): 249.68 Synonym: [C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N'-methyl-N' '-nitroguanidine,(E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine,(E)-1-(2-Chloro-1,3-thiazol-5-ylmethyl)-3-methyl-2-nitroguanidine,(E)-1-(2-Chloro-1,3-thiazole-5-ylmethyl)-3-methyl-2-nitroguanidine,Apacz,Arena,Belay,Celero,Clothianidin,Clutch,Clutch (insecticide),Dantop,Dantotsu,Dantotsu 16WSG,Fullswing,NipsIt,NipsIt Inside,Nipsit Inside Insecticide,Poncho,Poncho 250,Poncho 600,TI 435,TM 44401,Takeloc CLMN 10,Takeloc MC 50 Super,Takeloc MC 50E,Takelock MC 50 super,Titan ST,V 10170 IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine SMILES: CN\C(=N/[N+](=O)[O-])\NCc1cnc(Cl)s1
Clozapine, TRC
CAS: 5786-21-0 Molecular Formula: C18 H19 Cl N4 Molecular Weight (g/mol): 326.82 Synonym: 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-,8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Apo-Clozapine,Asaleptin,Azaleptin,Azaleptine,Cloril,Clozapex,Clozapin,Clozapine,Clozaril,Fazaclo,HF 1854,Iprox,Klozapol,Leponex,Sizopin IUPAC Name: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine SMILES: CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
Paraldehyde, TRC
CAS: 123-63-7 Molecular Formula: C6 H12 O3 Molecular Weight (g/mol): 132.16 Synonym: Paraldehyde,2,4,6-Trimethyl-1,3,5-trioxane,cyclic trimer of acetaldehyde IUPAC Name: 2,4,6-trimethyl-1,3,5-trioxane SMILES: CC1OC(C)OC(C)O1
Luminol, TRC
CAS: 521-31-3 Molecular Formula: C8 H7 N3 O2 Molecular Weight (g/mol): 177.16 Synonym: 1,4-Phthalazinedione, 5-amino-2,3-dihydro-,5-Amino-2,3-dihydro-1,4-phthalazinedione,3-Aminophthalhydrazide,3-Aminophthalic acid hydrazide,3-Aminophthalic hydrazide,5-Amino-1,4-dihydroxyphthalazine,Diogenes reagent,Luminol,NSC 5064 IUPAC Name: 5-amino-2,3-dihydrophthalazine-1,4-dione SMILES: Nc1cccc2C(=O)NNC(=O)c12
Thiamethoxam, TRC
CAS: 153719-23-4 Molecular Formula: C8 H10 Cl N5 O3 S Molecular Weight (g/mol): 291.71 Synonym: 4H-1,3,5-Oxadiazin-4-imine, 3-[(2-chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro-,3-[(2-Chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine,A 97565N,A 9765N,Actara,Actara 25WG,Actara 2GR,Adage,Adage 5FS,CGA 293343,Centric,Cruiser,Cruiser 350FS,Cruiser 5FS,Cruiser 600FS,Cruiser A 9765,Diacloden,FS 350,FS 600,FS 600 (insecticide),Flagship,Meridian,Optigard,Platinum (insecticide),Platinum 240SC,Thiamethoxam,WS 70,WS 70 (insecticide),Xamox IUPAC Name: N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide SMILES: CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
Ceftriaxone, TRC
CAS: 73384-59-5 Molecular Formula: C18 H18 N8 O7 S3 Molecular Weight (g/mol): 554.58 Synonym: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, (6R,7R)-,5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, [6R-[6α,7β(Z)]]-,5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, (6R,7R)- (9CI),(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,Biotrakson,Ceftriaxone,Rocefin,Rocephalin,Rophex IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid SMILES: CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=O)NN3C)\c4csc(N)n4
Zotepine, TRC
CAS: 26615-21-4 Molecular Formula: C18 H18 Cl N O S Molecular Weight (g/mol): 331.86 Synonym: 2-[(8-Chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine,Dibenzo[b,f]thiepin Ethanamine Deriv.,Lodopin,Nipolept; IUPAC Name: 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine SMILES: CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
Enoxacin, TRC
CAS: 74011-58-8 Molecular Formula: C15 H17 F N4 O3 Molecular Weight (g/mol): 320.32 Synonym: 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)- (9CI, ACI),1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid (ACI),1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid,1-Ethyl-6-fluoro-4-oxo-7-piperazin-4-ium-1-yl-1,8-naphthyridine-3-carboxylate,AT 2266,CI 919,Enofloxacin,Enofloxacine,Enoksetin,Enoxacine,ENOXOR,Flumark,MeSH ID: D015365,NSC 629661,PD 107779,Penetrex,Penetrex (pharmaceutical) IUPAC Name: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid SMILES: CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3
Pentoxifylline, TRC
CAS: 6493-05-6 Molecular Formula: C13 H18 N4 O3 Molecular Weight (g/mol): 278.31 Synonym: 1-(5-Oxohexyl)-3,7-dimethylxanthine,1-(5-Oxohexyl)theobromine,3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione,3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione,3,7-Dimethyl-1-(5-oxohexyl)xanthine,Agapurin,Agapurin Retard,Azupentat,BL 191,Dimethyloxohexylxanthine,Durapental,NSC 637086,Oxpentifylline,PTX,Pentoxifyllin,Pentoxifylline,Pentoxiphyllin,Pentoxiphylline,Pentoxyfilline,Pentoxyphyllin,Pexal,Rentylin,Torental,Trental,Vasotal,Vazofirin IUPAC Name: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione SMILES: CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C
Trolox, TRC
CAS: 53188-07-1 Molecular Formula: C14 H18 O4 Molecular Weight (g/mol): 250.2903 Synonym: 3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic Acid,(±)-3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-Benzopyran-2-carboxylic Acid,(R,S)-6-Hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic Acid,(±)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid,(±)-Trolox,6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-2-carboxylic Acid,6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic Acid,Trolox C IUPAC Name: 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid SMILES: CC1=C(C2=C(C(C)=C1O)CCC(C)(C(O)=O)O2)C
Kinetin, TRC
CAS: 525-79-1 Molecular Formula: C10 H9 N5 O Molecular Weight (g/mol): 215.21 Synonym: 6-Furfurylaminopurine,9H-Purin-6-amine, N-(2-furanylmethyl)- (ACI),1H-Purin-6-amine, N-(2-furanylmethyl)- (9CI),Adenine, N-furfuryl- (7CI, 8CI),Adenine, N6-furfuryl- (6CI),N-(2-Furanylmethyl)-9H-purin-6-amine (ACI),2-Furanmethanamine, N-1H-purin-6-yl-,6-(Furfurylamino)purine,6-Furfuryladenine,FAP,Kinetin,Kinetin (plant hormone),KT,MB 905,MeSH ID: D007701,N-Furfuryladenine,N6-(Furfurylamino)purine,N6-Furfuryladenine,NSC 23119 IUPAC Name: N-(furan-2-ylmethyl)-9H-purin-6-amine SMILES: C(Nc1ncnc2[nH]cnc12)c3occc3
Pentylenetetrazole, TRC
CAS: 54-95-5 Molecular Formula: C6 H10 N4 Molecular Weight (g/mol): 138.17 Synonym: Pentetrazol,5H-Tetrazolo[1,5-a]azepine, 6,7,8,9-tetrahydro- (8CI, 9CI, ACI),6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine (ACI),1,2,3,3a-Tetrazacyclohepta-8a,2-cyclopentadiene,1,5-Pentamethylenetetrazole,6,7,8,9-Tetrahydro-5H-tetrazoloazepine,7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene,Angiazol,Cardiazol,Cardiazole,Cardiol,Cenalene M,Cenazol,Cerebro-nicin,Coranormal,Coranormol,Corasol,Corazol,Corazole,Corazole (analeptic),Corisan,Corsedrol,Cortis,Corvasol,Delzol W,Deumacard,Gewazol,Korazol,Korazole,Leptazol,Leptazole,MeSH ID: D010433,Metrazol,Metrazole,NSC 5729,NSC 66489,Pentamethylenetetrazole,Pentavet,Pentazol,Pentetrazol,Pentetrazole,Pentrazol,Pentrolone,Pentrozol,Pentylenetetrazol,Pentylenetetrazole,Phrenazol,PTZ,Tetracor,Tetrazol,Tetrazole, (1,5-pentanediyl)-,Ventrazol,Yetrazol,α,β-Cyclopentamethylenetetrazole IUPAC Name: 6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine SMILES: C1CCc2nnnn2CC1