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  1. ACT-451840
    CAS号: 1839508-99-4        Compound CID : 53303762
    IUPAC Name: (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
    SMILES: N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1
    InChIKey: BQZUYCCCNXOADJ-TVNMEPFQSA-N
    InChI: 1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44See more
  2. CDRI-97/78
    CAS号: 372960-05-9        Compound CID : 9870599
    IUPAC Name: 4-[2-methyl-2-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]propoxy]-4-oxobutanoic acid
    SMILES: O=C(OCC(Oc1ccc(cc1)C(=C)C1COC2(OO1)C1CC3CC2CC(C1)C3)(C)C)CCC(=O)O
    InChIKey: LKAAAECAYCDCQW-UHFFFAOYSA-N
    InChI: 1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30)
  3. DDD85646
    CAS号: 1215010-55-1        Compound CID : 44199337
    分子式: C21H24Cl2N6O2S        分子量: 495.43
    IUPAC Name: 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
    SMILES: CC1=C(C(=NN1C)C)NS(=O)(=O)C2=C(C=C(C=C2Cl)C3=CC(=NC=C3)N4CCNCC4)Cl
    InChIKey: XMBSZPZJLPTFMV-UHFFFAOYSA-N
    InChI: 1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
  4. HTI-1
           Compound CID : 154699468
    IUPAC Name: (3R,4S,5R,6R)-6-(hydroxymethyl)-4-(8-quinolin-6-yloxyoctoxy)oxane-2,3,5-triol
    SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)OCCCCCCCCOc1ccc2c(c1)cccn2)O
    InChIKey: PHDIJLFSKNMCMI-ITGJKDDRSA-N
    InChI: 1S/C23H33NO7/c25-15-19-20(26)22(21(27)23(28)31-19)30-13-6-4-2-1-3-5-12-29-17-9-10-18-16(14-17)8-7-11-24-18/h7-11,14,19-23,25-28H,1-6,12-13,15H2/t19-,20-,21-,22+,23?/m1/s1
  5. JX21108
    CAS号: 2484124-18-5        Compound CID : 162366977
    IUPAC Name: 2-[7-[(5-cyano-1-methylindol-3-yl)methyl]-2-aza-7-azoniaspiro[4.4]nonan-2-yl]-N-hydroxypyrimidine-5-carboxamide
    SMILES: Cn1cc(C[NH+]2CCC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2cc(C#N)ccc12
    InChIKey: XYBGCCKUMXSCIP-UHFFFAOYSA-O
    InChI: 1S/C23H25N7O2/c1-28-12-18(19-8-16(9-24)2-3-20(19)28)13-29-6-4-23(14-29)5-7-30(15-23)22-25-10-17(11-26-22)21(31)27-32/h2-3,8,10-12,32H,4-7,13-15H2,1H3,(H,27,31)/p+1
  6. JX35
    CAS号: 2482998-34-3        Compound CID : 162679550
    IUPAC Name: 2-{2-[(6-cyano-1-methyl-1H-indol-3-yl)methyl]-2,6-diazaspiro[3.4]octan-6-yl}-N-hydroxypyrimidine-5-carboxamide
    SMILES: ONC(=O)c1cnc(N2CC3(CN(Cc4cn(C)c5c4ccc(C#N)c5)C3)CC2)nc1
    InChIKey: WBVFFDSDELAGSY-UHFFFAOYSA-N
    InChI: 1S/C22H23N7O2/c1-27-10-17(18-3-2-15(7-23)6-19(18)27)11-28-12-22(13-28)4-5-29(14-22)21-24-8-16(9-25-21)20(30)26-31/h2-3,6,8-10,31H,4-5,11-14H2,1H3,(H,26,30)
  7. MMV1803022
           Compound CID : 162366983
    IUPAC Name: 1-(3,4-difluorophenyl)-2-[[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]oxy]ethanol
    SMILES: CC(C)(C)Oc1ccc(cc1)c1nnc2cncc(OCC(O)c3cc(F)c(F)cc3)n12
    InChIKey: YXNHLRADFLNVIV-UHFFFAOYSA-N
    InChI: 1S/C23H22F2N4O3/c1-23(2,3)32-16-7-4-14(5-8-16)22-28-27-20-11-26-12-21(29(20)22)31-13-19(30)15-6-9-17(24)18(25)10-15/h4-12,19,30H,13H2,1-3H3
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