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CAS No.	英文名/中文名/SMILES	分子式	分子量
-	N-{(2S)-3-methyl-2-[(11bS)-11b-methyl-1,3-dioxo-5,6,11,11b-tetrahydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H)-yl]butanoyl}-L-phenylalanine - CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N2C(=O)[C@@]3(C4=C(CCN3C2=O)C5=CC=CC=C5N4)C	C₂₈H₃₀N₄O₅	502.6
-	[3-Hexadecanoyloxy-2-(5-oxopentanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate - CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O	C₂₉H₅₆NO₉P	593.7
-	2-[7-Acetyloxy-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisoquinolin-2-yl]pentanedioic acid - CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1C(CCC(=O)O)C(=O)O)(C)OC(=O)C)Cl	C₂₆H₃₀ClNO₈	520.0
-	7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide - CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2	C₁₈H₂₅NO₃	303.4
-	12-Methoxyvernolepin - COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)O	C₁₆H₂₀O₆	308.33
-	3-(6,7-Dimethoxyisoquinolin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid - COC1=C(C=C(C=C1)C(=CC(=O)O)C2=NC=CC3=CC(=C(C=C32)OC)OC)OC	C₂₂H₂₁NO₆	395.4
-	Cysteylhistidine - C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CS)N	C₉H₁₄N₄O₃S	258.30
-	3'-Azido-2',3'-dideoxy-thymidine-5'-monophosphate, sodium salt - CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]	C₁₀H₁₄N₅O₇P	347.22
1076199-93-3	4-Desmethoxy-4-nitro Omeprazole Sulfone - CC1=CN=C(C(=C1[N+](=O)[O-])C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC	C₁₆H₁₆N₄O₅S	376.4
-	Tryptophylarginyllysine - C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)N	C₂₃H₃₆N₈O₄	488.6