小分子和化合物库
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拉氧头孢 钠盐CAS号: 64953-12-4 EC号: 265-288-4分子式: C20H18N6Na2O9S 分子量: 564.44IUPAC Name: disodium;(6R,7R)-7-[[2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSMILES: CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)[O-])OC)OC2)C(=O)[O-].[Na+].[Na+]InChIKey: GRIXGZQULWMCLU-HUTAOCTPSA-LInChI: See more
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S-2-羟基戊二酸二钠CAS号: 63512-50-5分子式: C5H6Na2O5 分子量: 192.078IUPAC Name: disodium;(2S)-2-hydroxypentanedioateSMILES: C(CC(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+]InChIKey: DZHFTEDSQFPDPP-QTNFYWBSSA-LInChI: 1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1
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4-丁基间苯二酚CAS号: 18979-61-8分子式: C10H14O2 分子量: 166.22IUPAC Name: 4-butylbenzene-1,3-diolSMILES: CCCCC1=C(C=C(C=C1)O)OInChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-NInChI: 1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
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3,5-二乙氧羰基-1,4-二氢-2,4,6-三甲吡啶(DDC)CAS号: 632-93-9分子式: C14H21NO4 分子量: 267.33IUPAC Name: diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)CInChIKey: CDVAIHNNWWJFJW-UHFFFAOYSA-NInChI: 1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3
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3,3'-二氨基二丙胺(DPTA)CAS号: 56-18-8分子式: C6H17N3 分子量: 131.22IUPAC Name: N'-(3-aminopropyl)propane-1,3-diamineSMILES: C(CN)CNCCCNInChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-NInChI: 1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
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6-硝基-2,3-二甲苯胺CAS号: 59146-96-2分子式: C8H10N2O2 分子量: 166.18IUPAC Name: 2,3-dimethyl-6-nitroanilineSMILES: CC1=C(C(=C(C=C1)[N+](=O)[O-])N)CInChIKey: YEFYPFWBLCARLC-UHFFFAOYSA-NInChI: 1S/C8H10N2O2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,9H2,1-2H3
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头孢噻呋钠CAS号: 104010-37-9 Compound CID : 23671563分子式: C19H16N5O7S3.Na 分子量: 545.6IUPAC Name: sodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateSMILES: CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]InChIKey: RFLHUYUQCKHUKS-JUODUXDSSA-MInChI: See more
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4-(2-邻苯二甲酰亚胺基乙氧基)乙酰乙酸乙酯CAS号: 88150-75-8分子式: C16H17NO6 分子量: 319.31IUPAC Name: ethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoateSMILES: CCOC(=O)CC(=O)COCCN1C(=O)C2=CC=CC=C2C1=OInChIKey: RIGKLAOKQFKWNN-UHFFFAOYSA-NInChI: 1S/C16H17NO6/c1-2-23-14(19)9-11(18)10-22-8-7-17-15(20)12-5-3-4-6-13(12)16(17)21/h3-6H,2,7-10H2,1H3
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紫外线吸收剂UV400CAS号: 153519-44-9 Compound CID : 136125637分子式: C81H108N6O8 分子量: 647IUPAC Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol;2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenolSMILES: CCCCCCCCCCCCCOCC(COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C)O)O.CCCCCCCCCCCCOCC(COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C)O)OInChIKey: NKMFBISUUNTJTA-UHFFFAOYSA-NInChI: See more
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变色酸2B分子式: C16H9N3Na2O10S2 分子量: 513.37IUPAC Name: disodium;4,5-dihydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonateSMILES: C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[N+](=O)[O-].[Na+].[Na+]InChIKey: AXUUHWJXDWBCSG-UHFFFAOYSA-LInChI: 1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
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