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CAS No.	英文名/中文名/SMILES	分子式	分子量
78919-26-3	Isoursodeoxycholic acid 3β-熊去氧胆酸 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	C₂₄H₄₀O₄	392.6
145356-32-7	4-Hydroxy Xylazine 4-Hydroxy Xylazine CC1=CC(=CC(=C1NC2=NCCCS2)C)O	C₁₂H₁₆N₂OS	236.34
1797832-75-7	2-amino-7-((2-((2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy)ethoxy)methyl)-1,7-dihydro-6H-purin-6-one O-[(鸟嘌呤-7-基)甲基]阿昔洛韦(阿昔洛韦杂质I) C1=NC2=C(N1COCCOCN3C=NC4=C3C(=O)NC(=N4)N)N=C(NC2=O)N	C₁₄H₁₆N₁₀O₄	388.34
79952-42-4	Monacolin J 6(R)-[2-(8(S)-羟基]-2(S),6(R)-二甲基-1,2,6,7,8,8a(R)-六氢-1（S）-萘基]乙基-4（R）-羟基-3,4,5,6-四氢-2H-吡喃-2-酮 CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)O	C₁₉H₂₈O₄	320.4
79902-31-1	4-(Tert-butyl-dimethyl-silanyloxy)-6-[2-(8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro naphthalen-1-yl)-ethyl]-tetrahydro-pyran-2-one Lovastatin Diol Lactone 4-tert-Butyldimethylsilyl Ether CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O[Si](C)(C)C(C)(C)C)O	C₂₅H₄₂O₄SI	434.7
7441-32-9	Ethylene Terephthalate Cyclic Trimer Ethylene Terephthalate Cyclic Trimer C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC=C(C=C4)C(=O)O1	C₃₀H₂₄O₁₂	576.5
5543-57-7	(S)-Warfarin 薄血丸 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	C₁₉H₁₆O₄	308.3
21508-50-9	10beta-Hydroxylevonorgestrel 10β-Hydroxy D-(-)-Norgestrel CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34O	C₂₁H₂₈O₃	328.4
176254-10-7	(8R,9s,10r,13s,14s,17r)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-ol (17α)-13-Ethyl-3-methoxy-18,19-dinorpregna-3,5-dien-20-yn-17-ol CCC12CCC3C4CCC(=CC4=CCC3C1CCC2(C#C)O)OC	C₂₂H₃₀O₂	326.5
87585-03-3	(6S,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6,17-dihydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 6α-Hydroxy Levonorgestrel CCC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O	C₂₁H₂₈O₃	328.4