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
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
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
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
Felodipine, TRC
CAS: 72509-76-3 Molecular Formula: C18 H19 Cl2 N O4 Molecular Weight (g/mol): 384.25 Synonym: 3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, 3-ethyl 5-methyl ester,3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester (9CI),4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester,(±)-Felodipine,(RS)-Felodipine,Agon,Feloday,Felodipine,Flodil,H 154/82,Hydac,Munobal,Plendil,Prevex,Splendil,dl-Felodipine IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate SMILES: CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C
Bazedoxifene, TRC
CAS: 198481-32-2 Molecular Formula: C30 H34 N2 O3 Molecular Weight (g/mol): 470.6 Synonym: 1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-,1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol,Bazedoxifene,WAY 140424 IUPAC Name: 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol SMILES: OC=1C=CC(=CC1)C2=C(C3=CC(O)=CC=C3N2CC4=CC=C(OCCN5CCCCCC5)C=C4)C
Dihydrosafrole, TRC
CAS: 94-58-6 Molecular Formula: C10 H12 O2 Molecular Weight (g/mol): 164.2 Synonym: 1,3-Benzodioxole, 5-propyl-,Benzene, 1,2-(methylenedioxy)-4-propyl- (6CI,7CI,8CI),5-Propyl-1,3-benzodioxole,Safrole, dihydro- (6CI),1,2-(Methylenedioxy)-4-propylbenzene,2',3'-Dihydrosafrole,5-Propylbenz[1,3]dioxole,Dihydrosafrol,Dihydrosafrole,NSC 27867,NSC 33707 IUPAC Name: 5-propyl-1,3-benzodioxole SMILES: CCCc1ccc2OCOc2c1
XL388, TRC
CAS: 1251156-08-7 Molecular Formula: C23 H22 F N3 O4 S Molecular Weight (g/mol): 455.5 Synonym: (7-(6-Aminopyridin-3-yl)-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)methanone,[7-(6-Amino-3-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)phenyl]-methanone IUPAC Name: [7-(6-aminopyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone SMILES: Cc1c(F)c(ccc1C(=O)N2CCOc3ccc(cc3C2)c4ccc(N)nc4)S(=O)(=O)C
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
Mesoridazine, TRC
CAS: 5588-33-0 Molecular Formula: C21 H26 N2 O S2 Molecular Weight (g/mol): 386.57 Synonym: 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylsulfinyl)-,Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylsulfinyl)- (7CI,8CI),1-Methyl-2-[2-[2-(methylsulfinyl)phenothiazin-10-yl]ethyl]piperidine,10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine,10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylsulfinyl)phenothiazine,Mesoridazine,NSC 186066,Serentil,TPS 23,Thioridazine-2-sulfoxide IUPAC Name: 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine SMILES: CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C
Metergoline, TRC
CAS: 17692-51-2 Molecular Formula: C25 H29 N3 O2 Molecular Weight (g/mol): 403.5167 Synonym: N-[[(8β)-1,6-Dimethylergolin-8-yl]methyl]-carbamic Acid Phenylmethyl Ester,Carbamic acid, [(1,6-dimethylergolin-8β-yl)methyl]-, benzyl ester (8CI),Carbamic acid, [[(8β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester (9CI),Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester (7CI),Ergoline, carbamic acid deriv.,Indolo[4,3-fg]quinoline, carbamic acid deriv.,(+)-N-Carboxy-1-methyl-9,10-dihydrolysergamide benzyl ester,8β-Carbobenzyloxyaminomethyl-1,6-dimethyl-10α-ergoline,AHR 3009,Contralac,D-8β-[(Carbobenzoxyamino)methyl]-1,6-dimethyl-10α-ergoline,D-8β-[(Carboxyamino)methyl]-1,6-dimethylergoline I benzyl ester,D-N-Carbobenzoxydihydro-1-methyllysergamine I,D-N-Carboxydihydro-1-methyllysergamine I benzyl ester,D-[(4,6,6a,7,8,9,10,10a-Octahydro-4,7-dimethyl-10aα-indolo[4,3-fg]quinolin-9β-yl)methyl]carbamic acid benzyl ester,FI 6337,Liserdol,MCE,Metergolin,Methergoline,[(1,6-Dimethylergolin-8β-yl)methyl]carbamic Acid Benzyl Ester,N-Carboxy-9,10-dihydro-1-methyllysergamine Benzyl Ester IUPAC Name: benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate SMILES: CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45
Ciprofloxacin, TRC
CAS: 85721-33-1 Molecular Formula: C17 H18 F N3 O3 Molecular Weight (g/mol): 331.34 Synonym: 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-,1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid,1-Cyclopropyl-6-fluoro-1,4-dihydro-7-(1-piperazinyl)-4-oxo-3-quinoline carboxylic acid,1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid,AuriPro,BAY-q 3939,Catex,Ciflafin,Cinthocip 500,Ciprine,Cipro IV,Ciprobay 100,Ciprodac,Ciprofloxacillin,Ciprofloxacin,Ciprofloxacine,Ciprolet,Ciprolet DS,Cipromed,Cipronex,Cipropol,Ciproval,Ciprovet,Ciprox,Ciproxim,Ciproxina,Cunesin,Cyclofloxacin,Euciprin,Infu-luxacin,Lipoquin,Novidate,OTO 201,Oftacifox,Otiprio,Procip,Profloxacin,Pulmaquin,Quinox XR,Urociproxin IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid SMILES: OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
Fluazolate, TRC
CAS: 174514-07-9 Molecular Formula: C15 H12 Br Cl F4 N2 O2 Molecular Weight (g/mol): 443.62 Synonym: Benzoic acid, 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluoro-, 1-methylethyl ester,Fluazolate,Isopropazol,Isopropyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoate,JV 485,MON 48500,Twin-Agro IUPAC Name: propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate SMILES: CC(C)OC(=O)c1cc(c(F)cc1Cl)c2nn(C)c(c2Br)C(F)(F)F