Organoheterocyclic compounds
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
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
Trametinib, TRC
CAS: 871700-17-3 Molecular Formula: C26 H23 F I N5 O4 Molecular Weight (g/mol): 615.39 Synonym: Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-,N-[3-[3-Cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]acetamide,G 02442104,GSK 1120212,GSK 212,JTP 74057,Mekinist,N-[3-[3-Cyclopropyl-5-(2-fluoro-4-iodo-phenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydro-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide,Trametinib,Trametinib related,GSK 1120212A IUPAC Name: N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide SMILES: CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(=O)C)c5)C
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
Kynurenic Acid, TRC
CAS: 492-27-3 Molecular Formula: C10 H7 N O3 Molecular Weight (g/mol): 189.17 Synonym: 2-Quinolinecarboxylic acid, 4-hydroxy- (9CI, ACI),4-Hydroxy-2-quinolinecarboxylic acid (ACI),Quinaldic acid, 4-hydroxy- (8CI),2-Carboxy-4-hydroxyquinoline,4-Hydroxyquinaldic acid,4-Hydroxyquinaldinic acid,4-Hydroxyquinoline-2-carboxylic acid,Kynurenic acid,MeSH ID: D007736,NSC 58973,Quinurenic acid IUPAC Name: 4-hydroxyquinoline-2-carboxylic acid SMILES: OC(=O)c1cc(O)c2ccccc2n1
Oxyberberin, TRC
CAS: 549-21-3 Molecular Formula: C20 H17 N O5 Molecular Weight (g/mol): 351.35 Synonym: 8H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizin-8-one, 5,6-dihydro-9,10-dimethoxy-,Berbin-8-one, 13,13a-didehydro-9,10-dimethoxy-2,3-(methylenedioxy)- (8CI),Oxyberberine (6CI),8-Oxoberberine,8-Oxyberberine,Berberin-8-one,Berlambine,JKL 1073A,NSC 93138 SMILES: O=C1C=2C(OC)=C(OC)C=CC2C=C3C4=CC=5OCOC5C=C4CCN13
Drotaveraldine, TRC
CAS: 54088-62-9 Molecular Formula: C24H29NO5 Molecular Weight (g/mol): 411.49 Synonym: Methanone, (6,7-diethoxy-3,4-dihydro-1-isoquinolinyl)(3,4-diethoxyphenyl)-,(6,7-Diethoxy-3,4-dihydro-1-isoquinolinyl)(3,4-diethoxyphenyl)methanone,Dihydroperparaldine,Drotaveraldine SMILES: CCOc1ccc(cc1OCC)C(=O)C2=NCCc3cc(OCC)c(OCC)cc23
Oxychlordane, TRC
CAS: 27304-13-8 Molecular Formula: C10 H4 Cl8 O Molecular Weight (g/mol): 423.76 Synonym: 2,5-Methano-2H-indeno[1,2-b]oxirene, 2,3,4,5,6,6a,7,7-octachloro-1a,1b,5,5a,6,6a-hexahydro-, (1aα,1bβ,2α,5α,5aβ,6β,6aα)-,4,7-Methanoindan, 1,2,4,5,6,7,8,8-octachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-, exo,endo- (8CI),rel-(1aR,1bS,2R,5S,5aR,6S,6aS)-2,3,4,5,6,6a,7,7-Octachloro-1a,1b,5,5a,6,6a-hexahydro-2,5-methano-2H-indeno[1,2-b]oxirene,(±)-Oxychlordane,Octachlor epoxide,Oxychlordan,Oxychlordane SMILES: Cl[C@@H]1[C@@H]2[C@H]([C@@H]3O[C@]13Cl)[C@]4(Cl)C(=C(Cl)[C@@]2(Cl)C4(Cl)Cl)Cl
Oxcarbazepine, TRC
CAS: 28721-07-5 Molecular Formula: C15 H12 N2 O2 Molecular Weight (g/mol): 252.27 Synonym: Oxcarbazepine,10,11-Dihydro-10-oxo-5H-dibenz[b,f]azepine-5-carboxamide,GP 47680,Oxacarbazepine,Oxcarbazepine,Oxecarb,Oxetol,Trileptal IUPAC Name: 5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13
Lovastatin, TRC
CAS: 75330-75-5 Molecular Formula: C24 H36 O5 Molecular Weight (g/mol): 404.54 Synonym: Lovastatin,Simvastatin Imp. E (EP),Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1α(R*),3α,7β,8β(2S*,4S*),8aβ]]-,(+)-Mevinolin,6α-Methylcompactin,Altocor,Altoprev,Antibiotic MB 530B,L 154803,Lestric,Lostatin,Lovacard,Lovalip,Lovastatin,Lovastatin lactone,Lovex,MK 803,MSD 803,Mevacor,Mevinacor,Mevinolin,Mevlor,Monacolin K,Monacolin K lactone,NSC 633781,Sivlor IUPAC Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Lorcaserin, TRC
CAS: 616202-92-7 Molecular Formula: C11H14ClN Molecular Weight (g/mol): 195.69 Synonym: 1H-3-Benzazepine, 8-chloro-2,3,4,5-tetrahydro-1-methyl-, (1R)-,(1R)-8-Chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine,(R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine,Belviq,Lorcaserin IUPAC Name: (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine SMILES: C[C@H]1CNCCc2ccc(Cl)cc12
Omeprazole, TRC
CAS: 73590-58-6 Molecular Formula: C17 H19 N3 O3 S Molecular Weight (g/mol): 345.42 Synonym: 1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- (9CI),(±)-Omeprazole,2-[[(3,5-Dimethyl-4-methoxy-2-pyridyl)methyl]sulfinyl]-5-methoxy-1H-benzimidazole,5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole,Acidex,Antra,Antra MUPS,Audazol,Aulcer,Belmazol,Ceprandal,Desec,Dizprazol,Dudencer,Elgam,Emeproton,Epirazole,Gastrimut,GastroGard,Gastroloc,Gastrozole,Gibancer,H 168/68,Indurgan,Inhibitron,Inhipump,Logastric,Lomac,Losec,Mepral,Miol,Miracid,Mopral,OMEP,OMP,OMZ,Ocid,Omapren,Omebeta 20,Omed,Omedar,Omepradex,Omepral,Omeprazen,Omeprazole,Omeprazon,Omepril,Omezol,Omezzol,Omid,Omisec,Omizac,Ompanyt,Oprax,Opraz,Ozoken,Parizac,Pepticum,Peptilcer,Prazidec,Prilosec,Prysma,Ramezol,Roweprazol,Sanamidol,Secrepina,Ulceral,Ulcesep,Ulcometion,Ulcozol,Ulsen,Ultop,Ulzone,Zefxon,Zimor,Zoltum IUPAC Name: 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole SMILES: COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C
Levofloxacin, TRC
CAS: 100986-85-4 Molecular Formula: C18 H20 F N3 O4 Molecular Weight (g/mol): 361.37 Synonym: 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (S)-,(3S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid,(-)-Ofloxacin,(S)-(-)-Ofloxacin,(S)-Ofloxacin,Cravit,DR 3355,HR 355,Levaquin,Levoflox,Levofloxacin,Loxof,MP 376,Oftaquix,Quixin,RWJ 25213-097,Tavanic,Unibiotic,Venaxan IUPAC Name: (3S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O
(+/-)-Blebbistatin, TRC
CAS: 674289-55-5 Molecular Formula: C18 H16 N2 O2 Molecular Weight (g/mol): 292.33 IUPAC Name: 3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one SMILES: Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c4ccccc4
Fluoroimide, TRC
CAS: 41205-21-4 Molecular Formula: C10 H4 Cl2 F N O2 Molecular Weight (g/mol): 260.05 Synonym: 3,4-Dichloro-1-(4-fluorophenyl)-1H-pyrrole-2,5-dione,2,3-Dichloro-N-(4-fluorophenyl)maleimide,2,3-Dichloro-N-(p-fluorophenyl)maleimide,Fluoroimide,Fluoromide,MK 23,N-(4-Fluorophenyl)-2,3-dichloromaleimide,N-(4-Fluorophenyl)dichloromaleimide,N-(p-Fluorophenyl)-2,3-dichloromaleimide,NSC 622384,Spartcide,Spat IUPAC Name: 3,4-dichloro-1-(4-fluorophenyl)pyrrole-2,5-dione SMILES: Fc1ccc(cc1)N2C(=O)C(=C(Cl)C2=O)Cl