小分子和化合物库

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  1. 吲哚美辛 (NSC-77541)
    CAS号 : 53-86-1        Compound CID : 3715
    分子式: C19H16ClNO4        分子量: 357.79
    IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
    SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
    InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
    InChI: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
  2. 前列腺素 D2
    CAS号 : 41598-07-6        Compound CID : 448457
    分子式: C20H32O5        分子量: 352.47
    IUPAC Name: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
    SMILES: CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O
    InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
    InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
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