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MLN8054CAS号: 869363-13-3分子式: C25H15ClF2N4O2 分子量: 476.86IUPAC Name: 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acidSMILES: C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)OInChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-NInChI: 1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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右旋比扣扣灵碱分子式: C20H17NO6 分子量: 367.35IUPAC Name: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-oneSMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3InChIKey: IYGYMKDQCDOMRE-ZWKOTPCHSA-NInChI: 1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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右旋比扣扣灵碱分子式: C20H17NO6 分子量: 367.35IUPAC Name: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-oneSMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3InChIKey: IYGYMKDQCDOMRE-ZWKOTPCHSA-NInChI: 1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
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巴马司他CAS号: 130370-60-4分子式: C23H31N3O4S2 分子量: 477.64IUPAC Name: (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamideSMILES: CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NCInChIKey: XFILPEOLDIKJHX-QYZOEREBSA-NInChI: 1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
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CTS-1027,MMP 抑制剂CAS号: 193022-04-7分子式: C19H20ClNO6S 分子量: 425.88IUPAC Name: 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamideSMILES: C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)NOInChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-NInChI: 1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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氟马西尼CAS号: 78755-81-4 EC号: 616-650-9分子式: C15H14FN3O3 分子量: 303.29IUPAC Name: ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylateSMILES: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)CInChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-NInChI: 1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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Alisertib (MLN8237)CAS号: 1028486-01-2分子式: C27H20ClFN4O4 分子量: 518.94IUPAC Name: 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acidSMILES: COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OCInChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-NInChI: 1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
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GI254023X,ADAM10金属蛋白酶抑制剂CAS号: 260264-93-5 Compound CID : 9952396分子式: C21H33N3O4 分子量: 391.5IUPAC Name: (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamideSMILES: CC(C(CCCC1=CC=CC=C1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)OInChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-NInChI: 1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
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TPA-023BCAS号: 425377-76-0 Compound CID : 9865233分子式: C21H15F2N5O 分子量: 391.382IUPAC Name: 3-fluoro-2-[2-fluoro-5-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl]benzonitrileSMILES: CC(C)(C1=NC2=NC=C(N2N=C1)C3=CC(=C(C=C3)F)C4=C(C=CC=C4F)C#N)OInChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-NInChI: 1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
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马立马司他CAS号: 154039-60-8分子式: C15H29N3O5 分子量: 331.41IUPAC Name: (2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamideSMILES: CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)CInChIKey: OCSMOTCMPXTDND-OUAUKWLOSA-NInChI: 1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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加波沙朵CAS号: 64603-91-4分子式: C6H8N2O2 分子量: 140.14IUPAC Name: 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-oneSMILES: C1CNCC2=C1C(=O)NO2InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-NInChI: 1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
