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1-[2-(24-二氯苯基)-2-[(24-二氯苯基)甲氧基]乙基]-1H-咪唑CAS号 : 22916-47-8(DMSO)分子式: C18H14Cl4N2O 分子量: 416.13SMILES: ClC1=CC=C(COC(C[N]2C=CN=C2)C3=C(Cl)C=C(Cl)C=C3)C(=C1)Cl
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7-Cl-O-Nec1CAS号 : 852391-15-2(DMSO)分子式: C13H12ClN3O2 分子量: 277.71SMILES: CN1C(=O)NC(CC2=C[NH]C3=C(Cl)C=CC=C23)C1=O
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Ponatinib (AP24534)CAS号 : 943319-70-8(DMSO)分子式: C29H27F3N6O 分子量: 532.56SMILES: CN1CCN(CC1)CC2=C(C=C(NC(=O)C3=CC(=C(C)C=C3)C#CC4=CN=C5C=CC=N[N]45)C=C2)C(F)(F)F
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克霉唑CAS号 : 23593-75-1(DMSO)分子式: C22H17ClN2 分子量: 344.84SMILES: ClC1=C(C=CC=C1)C([N]2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
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联苯苄唑CAS号 : 60628-96-8(DMSO)分子式: C22H18N2 分子量: 310.39SMILES: C1=CC=C(C=C1)C([N]2C=CN=C2)C3=CC=C(C=C3)C4=CC=CC=C4
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AM 095CAS号 : 1228690-36-5分子式: C27H24N2O5 分子量: 456.49IUPAC Name: 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acidSMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)OInChIKey: LNDDRUPAICPXIN-GOSISDBHSA-NInChI: InChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31)/t18-/m1/s1
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BMS-986020CAS号 : 1257213-50-5分子式: C29H26N2O5 分子量: 482.53IUPAC Name: 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acidSMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)OInChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-NInChI: InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1
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益康唑CAS号 : 27220-47-9分子式: C18H15Cl3N2O 分子量: 381.68IUPAC Name: 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazoleSMILES: C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)ClInChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-NInChI: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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GSK2606414CAS号 : 1337531-36-8分子式: C24H20F3N5O 分子量: 451.44IUPAC Name: 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanoneSMILES: CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)C(F)(F)FInChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-NInChI: InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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GSK3145095CAS号 : 1622849-43-7分子式: C20H17F2N5O2 分子量: 397.38IUPAC Name: 5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamideSMILES: C1CC2=C(C(=CC(=C2)F)F)NC(=O)C1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4InChIKey: ATQAGKAMBISZQM-HNNXBMFYSA-NInChI: InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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GSK2982772CAS号 : 1622848-92-3分子式: C20H19N5O3 分子量: 377.4IUPAC Name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamideSMILES: CN1C2=CC=CC=C2OCC(C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-NInChI: InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
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GSK'963CAS号 : 2049868-46-2分子式: C14H18N2O 分子量: 230.31IUPAC Name: 2,2-dimethyl-1-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-oneSMILES: CC(C)(C)C(=O)N1C(CC=N1)C2=CC=CC=C2InChIKey: NJQVSLWJBLPTMD-LBPRGKRZSA-NInChI: InChI=1S/C14H18N2O/c1-14(2,3)13(17)16-12(9-10-15-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
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