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CAS No.	英文名/中文名/SMILES	分子式	分子量
-	Methyl ({2-[(8xi,9xi,14xi,16alpha)-11,16-dihydroxy-3-oxoandrost-4-en-16-yl]-2-oxoethyl}sulfanyl)acetate - C[C@]12CCC(=O)C=C1CCC3C2C(C[C@]4(C3C[C@@](C4)(C(=O)CSCC(=O)OC)O)C)O	C₂₄H₃₄O₆S	450.6
-	4-{5-[8-(ethoxycarbonyl)-5-hydroxy-2-oxo-3,4-dihydro-2H-pyrano[3,2-c]pyridin-4-yl]furan-2-yl}benzoic acid - CCOC(=O)C1=CNC(=O)C2=C1OC(=O)CC2C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O	C₂₂H₁₇NO₈	423.4
-	2-chloro-1,4a,5,7,8,13,13b,13c-octahydro-4H-benzo[1,2]indolizino[8,7-b]indole - C1CN2CC3CC=C(CC3C2C4=C1C5=CC=CC=C5N4)Cl	C₁₈H₁₉ClN₂	298.8
-	3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]propanamide - CC1=CC(=O)C(=C(O1)C(CC(=O)NCCN2C=CN=C2)C3=CC(=C(C=C3)O)OC)O	C₂₁H₂₃N₃O₆	413.4
-	2-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-(2-methoxybenzyl)acetamide - CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)NCC4=CC=CC=C4OC)C	C₂₃H₂₁NO₅	391.4
-	2-[(11aS)-5-(3-methoxyphenyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]-N-(3-methylbutyl)benzamide - CC(C)CCNC(=O)C1=CC=CC=C1N2C(=O)[C@@H]3CC4=C(C(N3C2=O)C5=CC(=CC=C5)OC)NC6=CC=CC=C46	C₃₂H₃₂N₄O₄	536.6
-	(2R)-[(N-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbonyl}-L-alanyl)amino](phenyl)ethanoic acid - C[C@@H](C(=O)N[C@H](C1=CC=CC=C1)C(=O)O)NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)OC	C₂₃H₂₅N₃O₆	439.5
-	(6S)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid - COC1=CC=C(C=C1)C2C3=C(C[C@H](N2)C(=O)O)NC=N3	C₁₄H₁₅N₃O₃	273.29
-	2-[(1S,3S,4S)-5-(diaminomethylideneamino)-2-[(2R,4S,5S)-3-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;sulfuric acid - C[C@H]1[C@](C([C@@H](O1)OC2[C@H]([C@H](C(C([C@@H]2N=C(N)N)O)N=C(N)N)O)O)O[C@H]3C([C@H]([C@H](C(O3)CO)O)O)NC)(CO)O.C[C@H]1[C@](C([C@@H](O1)OC2[C@H]([C@H](C(C([C@@H]2N=C(N)N)O)N=C(N)N)O)O)O[C@H]3C([C@H]([C@H](C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	C₄₂H₈₈N₁₄O₃₆S₃	1461.4
-	Rel-N-[(1-methyl-1H-benzimidazol-2-YL)methyl]-5-[(3AR,4R,6AS)-2-oxohexahydro-1H-thieno[3,4-D]imidazol-4-YL]pentanamide - CN1C2=CC=CC=C2N=C1CNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4	C₁₉H₂₅N₅O₂S	387.5