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小分子和化合物库
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马来酸罗格列酮CAS号: 155141-29-0 Compound CID : 5281055分子式: C18H19N3O3S.C4H4O4 分子量: 473.5IUPAC Name: (Z)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dioneSMILES: CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)OInChIKey: SUFUKZSWUHZXAV-BTJKTKAUSA-NInChI: 1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
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乌苯美司CAS号: 58970-76-6 EC号: 261-529-2分子式: C16H24N2O4 分子量: 308.37IUPAC Name: (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acidSMILES: CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)OInChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-NInChI: 1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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二乙酰胺三氮脒（DIZE）分子式: C14H15N7.2C4H7NO3 分子量: 515.52IUPAC Name: 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamideSMILES: CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)NInChIKey: OKQSSSVVBOUMNZ-UHFFFAOYSA-NInChI: 1S/C14H15N7.2C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;2*1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2*2H2,1H3,(H,5,6)(H,7,8)
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地塞米松磷酸钠CAS号: 55203-24-2分子式: C22H28FNa2O8P 分子量: 516.4IUPAC Name: disodium;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphateSMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]InChIKey: PLCQGRYPOISRTQ-FCJDYXGNSA-LInChI: See more
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枸橼酸托法替尼 (CP-690550)CAS号: 540737-29-9分子式: C16H20N6O.C6H8O7 分子量: 504.49IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrileSMILES: CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)OInChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-NInChI: See more
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Ferrostatin-1 (Fer-1),雌激素诱导的肥大病抑制剂CAS号: 347174-05-4分子式: C15H22N2O2 分子量: 262.35IUPAC Name: ethyl 3-amino-4-(cyclohexylamino)benzoateSMILES: CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)NInChIKey: UJHBVMHOBZBWMX-UHFFFAOYSA-NInChI: 1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3
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盐酸异丙肾上腺素分子式: C11H17NO3·HCl 分子量: 247.72IUPAC Name: 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;hydrochlorideSMILES: CC(C)NCC(C1=CC(=C(C=C1)O)O)O.ClInChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-NInChI: 1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H
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偏磷酸钡CAS号: 13762-83-9分子式: Ba(PO3)2 分子量: 295.27SMILES: [O-]P(=O)=O.[O-]P(=O)=O.[Ba+2]InChIKey: XNJIKBGDNBEQME-UHFFFAOYSA-LInChI: 1S/Ba.2HO3P/c;2*1-4(2)3/h;2*(H,1,2,3)/q+2;;/p-2
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Decoyinin,GMP合成酶抑制剂。CAS号: 2004-04-8分子式: C11H13N5O4 分子量: 279.25IUPAC Name: (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diolSMILES: C=C1C(C(C(O1)(CO)N2C=NC3=C(N=CN=C32)N)O)OInChIKey: UZSSGAOAYPICBZ-SOCHQFKDSA-NInChI: 1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
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5,6-二氢尿苷CAS号: 5627-05-4分子式: C9H14N2O6 分子量: 246.22IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dioneSMILES: C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OInChIKey: ZPTBLXKRQACLCR-XVFCMESISA-NInChI: 1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
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