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R406（游离碱）CAS号 : 841290-80-0 Compound CID : 11213558分子式: C22H23FN6O5 分子量: 470.45IUPAC Name: 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-oneSMILES: CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)CInChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-NInChI: InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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ABT-199 (GDC-0199),Bcl-2抑制剂CAS号 : 1257044-40-8 Compound CID : 49846579分子式: C45H50ClN7O7S 分子量: 868.44IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamideSMILES: CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)CInChIKey: LQBVNQSMGBZMKD-UHFFFAOYSA-NInChI: InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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来他替尼CAS号 : 111358-88-4 Compound CID : 126565分子式: C26H21N3O4 分子量: 439.46IUPAC Name: (15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-oneSMILES: CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)OInChIKey: UIARLYUEJFELEN-LROUJFHJSA-NInChI: InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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Takinib,TAK1/MAP3K7激酶抑制剂CAS号 : 1111556-37-6 Compound CID : 37750349分子式: C18H18N4O2 分子量: 322.37IUPAC Name: 3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamideSMILES: CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)NInChIKey: UOZVVPXKJGOFIG-UHFFFAOYSA-NInChI: InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
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IRAK1 / 4抑制剂ICAS号 : 509093-47-4 Compound CID : 11983295分子式: C20H21N5O4 分子量: 395.41IUPAC Name: N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamideSMILES: C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-NInChI: InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
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奥巴克拉 (GX15-070)CAS号 : 803712-67-6 Compound CID : 57353643分子式: C20H19N3O 分子量: 317.38IUPAC Name: 2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indoleSMILES: CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)CInChIKey: CVCLJVVBHYOXDC-UHFFFAOYSA-NInChI: InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3
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R406 (free base)CAS号 : 841290-80-0 Compound CID : 11213558分子式: C22H23FN6O5 分子量: 470.45IUPAC Name: 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-oneSMILES: CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)CInChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-NInChI: InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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TakinibCAS号 : 1111556-37-6 Compound CID : 37750349分子式: C18H18N4O2 分子量: 322.37IUPAC Name: 3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamideSMILES: CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)NInChIKey: UOZVVPXKJGOFIG-UHFFFAOYSA-NInChI: InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
