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依鲁替尼 (PCI-32765)CAS号 : 936563-96-1 Compound CID : 24821094分子式: C25H24N6O2 分子量: 440.5IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-oneSMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NInChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-NInChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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普纳替尼 (AP24534)CAS号 : 943319-70-8 Compound CID : 24826799分子式: C29H27F3N6O 分子量: 532.57IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-NInChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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氯雷他定CAS号 : 79794-75-5 Compound CID : 3957分子式: C22H23ClN2O2 分子量: 382.88IUPAC Name: ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylateSMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-NInChI: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
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氯喹分子式: C18H26ClN3 分子量: 319.87IUPAC Name: 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamineSMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)ClInChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-NInChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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强力霉素分子式: C22H24N2O8 分子量: 444.44IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamideSMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)OInChIKey: SGKRLCUYIXIAHR-AKNGSSGZSA-NInChI: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
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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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GSK583,RIPK2抑制剂CAS号 : 1346547-00-9 Compound CID : 67469084分子式: C20H19FN4O2S 分子量: 398.45IUPAC Name: 6-tert-butylsulfonyl-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amineSMILES: CC(C)(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)NC3=NNC4=C3C=C(C=C4)FInChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-NInChI: InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
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Ro 32-3555CAS号 : 190648-49-8 Compound CID : 9824350分子式: C22H36N4O5 分子量: 436.55IUPAC Name: (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-4-oxo-4-piperidin-1-yl-2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanamideSMILES: CC1(C(=O)N(C(=O)N1C)CC(C(CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)CInChIKey: GFUITADOEPNRML-SJORKVTESA-NInChI: InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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氟伏沙明CAS号 : 54739-18-3 Compound CID : 5324346分子式: C15H21F3N2O2 分子量: 318.33IUPAC Name: 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamineSMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)FInChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-NInChI: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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Nemiralisib (GSK2269557)CAS号 : 1254036-71-9 Compound CID : 49784002分子式: C26H28N6O 分子量: 440.54IUPAC Name: 2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazoleSMILES: CC(C)N1CCN(CC1)CC2=CN=C(O2)C3=C4C=NNC4=CC(=C3)C5=C6C=CNC6=CC=C5InChIKey: MCIDWGZGWVSZMK-UHFFFAOYSA-NInChI: InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
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BMS-986142CAS号 : 1643368-58-4 Compound CID : 86582336分子式: C32H30F2N4O4 分子量: 572.6IUPAC Name: (7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamideSMILES: CC1=C(C=CC=C1N2C(=O)C3=C(C(=CC=C3)F)N(C2=O)C)C4=C(C=C(C5=C4C6=C(N5)CC(CC6)C(C)(C)O)C(=O)N)FInChIKey: ZRYMMWAJAFUANM-INIZCTEOSA-NInChI: InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1
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Evobrutinib (M-2951)CAS号 : 1415823-73-2 Compound CID : 71479709分子式: C25H27N5O2 分子量: 429.51IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-oneSMILES: C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)NInChIKey: QUIWHXQETADMGN-UHFFFAOYSA-NInChI: InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
