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阿卡德辛分子式: C9H14N4O5 分子量: 258.23IUPAC Name: 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamideSMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)NInChIKey: RTRQQBHATOEIAF-UUOKFMHZSA-NInChI: 1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
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阿西替尼CAS号: 319460-85-0分子式: C22H18N4OS 分子量: 386.47IUPAC Name: N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamideSMILES: CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-NInChI: 1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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MK-0752,γ-secretase（γ-分泌酶）抑制剂CAS号: 471905-41-6分子式: C21H21ClF2O4S 分子量: 442.91IUPAC Name: 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acidSMILES: C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)ClInChIKey: XCGJIFAKUZNNOR-UHFFFAOYSA-NInChI: 1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)
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来那替尼 (HKI-272)CAS号: 698387-09-6分子式: C30H29ClN6O3 分子量: 557.04IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)CInChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-NInChI: 1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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尼达尼布 (BIBF 1120)CAS号: 656247-17-5分子式: C31H33N5O4 分子量: 539.62IUPAC Name: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylateSMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)OInChIKey: CPMDPSXJELVGJG-UHFFFAOYSA-NInChI: 1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
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5-(N-乙基-N-异丙基)阿米洛利(EIPA)CAS号: 1154-25-2分子式: C11H18ClN7O 分子量: 299.76IUPAC Name: 3-amino-6-chloro-N-(diaminomethylidene)-5-[ethyl(propan-2-yl)amino]pyrazine-2-carboxamideSMILES: CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)CInChIKey: QDERNBXNXJCIQK-UHFFFAOYSA-NInChI: 1S/C11H18ClN7O/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)
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米替福新CAS号: 58066-85-6分子式: C21H46NO4P 分子量: 407.57IUPAC Name: hexadecyl 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CInChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-NInChI: 1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
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1-油酰基-2-羟基-sn-甘油-3-磷酸胆碱CAS号: 19420-56-5分子式: C26H52NO7P 分子量: 521.67IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OInChIKey: YAMUFBLWGFFICM-PTGWMXDISA-NInChI: 1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1
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Radezolid,噁唑烷酮类抗生素CAS号: 869884-78-6 Compound CID : 11224409分子式: C22H23FN6O3 分子量: 438.45IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamideSMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)C3=CC=C(C=C3)CNCC4=NNN=C4)FInChIKey: BTTNOGHPGJANSW-IBGZPJMESA-NInChI: 1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1
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妥曲珠利砜CAS号: 69004-04-2分子式: C18H14F3N3O6S 分子量: 457.38IUPAC Name: 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trioneSMILES: CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)FInChIKey: VBUNOIXRZNJNAD-UHFFFAOYSA-NInChI: 1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
