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CAS No.	英文名/中文名/SMILES	分子式	分子量
910808-11-6	Netupitant metabolite Netupitant N-oxide Netupitant N-Oxide CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)[O-]	C₃₀H₃₂F₆N₄O₂	594.6
254452-96-5	Calcium (3R,5R,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate (3R,5R,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoic Acid Calcium C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]	C₅₀H₄₆CAF₂N₂O₈	881.0
924663-37-6	Rabeprazole Sulfone N-Oxide 雷贝拉唑砜 N-氧化物 CC1=C(C=C[N+](=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[O-])OCCCOC	C₁₈H₂₁N₃O₅S	391.4
935260-92-7	1-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole 2-{[4-(3-甲氧基丙氧基)-3-甲基吡啶-2-基]甲亚磺酰基}-1-[4-(3-甲氧基丙氧基)-3-甲基吡啶-2-基]甲基苯并咪 CC1=C(C=CN=C1CN2C3=CC=CC=C3N=C2S(=O)CC4=NC=CC(=C4C)OCCCOC)OCCCOC	C₂₉H₃₆N₄O₅S	552.7
99742-35-5	Hexahydroramipril Cyclohexyl Ramipril Analogue CCOC(=O)C(CCC1CCCCC1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O	C₂₃H₃₈N₂O₅	422.6
108731-95-9	Ramipril Diketopiperazine 雷米普利二酮哌嗪 CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N3C4CCCC4CC3C2=O)C	C₂₃H₃₀N₂O₄	398.5
151387-05-2	Diethyl 2,2'-(2,5-dimethyl-3,6-dioxopiperazine-1,4-diyl)bis(4-phenylbutanoate) (α1S,α4S,2S,5S)-2,5-DiMethyl-3,6-dioxo-α1,α4-bis(2-phenylethyl)-1,4-piperazinediacetic Acid 1,4-Diethyl Ester CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N(C(C2=O)C)C(CCC3=CC=CC=C3)C(=O)OCC)C	C₃₀H₃₈N₂O₆	522.6
220438-80-2	4-(Carboxymethyl)-2-ethoxybenzoic acid 瑞格列奈有关物质I ((4-羧基-3-乙氧基) 苯基乙酸) CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)O	C₁₁H₁₂O₅	224.21
1094100-06-7	(3r,5r,e)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid (3R,5R)-罗伐他汀 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	C₂₂H₂₈FN₃O₆S	481.5
79617-89-3	4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride rac-cis-舍曲林 CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl	C₁₇H₁₈Cl₃N	342.7