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  1. 雷公藤红素
    CAS号 : 34157-83-0        Compound CID : 122724
    分子式: C29H38O4        分子量: 450.61
    IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
    SMILES: CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
    InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
    InChI: InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
  2. 伊马替尼
    CAS号 : 152459-95-5        Compound CID : 5291
    分子式: C29H31N7O        分子量: 493.6
    IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
    SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
    InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
    InChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
  3. 1,1-二甲基双胍
    CAS号 : 657-24-9        Compound CID : 4091
    分子式: C4H11N5        分子量: 129.16
    IUPAC Name: 3-(diaminomethylidene)-1,1-dimethylguanidine
    SMILES: CN(C)C(=N)N=C(N)N
    InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
    InChI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
  4. 1,1-二甲基双胍
    CAS号 : 657-24-9        Compound CID : 4091
    分子式: C4H11N5        分子量: 129.16
    IUPAC Name: 3-(diaminomethylidene)-1,1-dimethylguanidine
    SMILES: CN(C)C(=N)N=C(N)N
    InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
    InChI: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
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