小分子和化合物库
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尿苷-5′-二磷酸二钠盐水合物分子式: C9H12N2Na2O12P2·xH2O 分子量: 448.12 (anhydrous basis)IUPAC Name: disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphateSMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]InChIKey: ZQKVPFKBNNAXCE-WFIJOQBCSA-LInChI: 1S/C9H14N2O12P2.2Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1
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7-乙基喜树碱CAS号: 78287-27-1分子式: C22H20N2O4 分子量: 376.41IUPAC Name: (19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dioneSMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC=CC=C51InChIKey: MYQKIWCVEPUPIL-QFIPXVFZSA-NInChI: 1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1
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他克莫司一水合物CAS号: 109581-93-3分子式: C44H69NO12 · H2O 分子量: 822.03IUPAC Name: See moreSMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC.OInChIKey: NWJQLQGQZSIBAF-MLAUYUEBSA-NInChI: See more
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胰高血糖素样肽 1 片段 7-37 人分子式: C151H228N40O47 分子量: 3355.71
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甲磺酸倍他司汀CAS号: 54856-23-4分子式: C8H12N2·2CH4O3S 分子量: 328.4IUPAC Name: methanesulfonic acid;N-methyl-2-pyridin-2-ylethanamineSMILES: CNCCC1=CC=CC=N1.CS(=O)(=O)O.CS(=O)(=O)OInChIKey: ZBJJDYGJCNTNTH-UHFFFAOYSA-NInChI: 1S/C8H12N2.2CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;2*1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;2*1H3,(H,2,3,4)
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(2,4-戊二酮酸-kO,kO')双[2-(1-苯基-1H-苯并咪唑-2-基-kN3)苯基-kC]铱CAS号: 725251-25-2 Compound CID : 725251分子式: C43H33IrN4O2 分子量: 829.96IUPAC Name: 4-bromo-N-[(3-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamideSMILES: CN1C=C(C(=N1)C(=O)NN=CC2=CC(=CC=C2)O)BrInChIKey: BMYFZHOREUBRQT-UHFFFAOYSA-NInChI: 1S/C12H11BrN4O2/c1-17-7-10(13)11(16-17)12(19)15-14-6-8-3-2-4-9(18)5-8/h2-7,18H,1H3,(H,15,19)
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壳六糖CAS号: 41708-95-6 Compound CID : 92132215分子式: C36H68N6O25·6HCl 分子量: 1203.71IUPAC Name: See moreSMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)OC4C(OC(C(C4O)N)OC5C(OC(C(C5O)N)OC6C(OC(C(C6O)N)O)CO)CO)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl.Cl.ClInChIKey: VWRFWLUKCKULCO-JARJSWFESA-NInChI: See more
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紫草素分子式: C16H16O5 分子量: 288.3IUPAC Name: 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dioneSMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)CInChIKey: NEZONWMXZKDMKF-JTQLQIEISA-NInChI: 1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
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2,4,5,6-四(9-咔唑基)-间苯二腈CAS号: 1416881-52-1 Compound CID : 102198498分子式: C56H32N6 分子量: 788.89IUPAC Name: 2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrileSMILES: C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=C(C(=C(C(=C4C#N)N5C6=CC=CC=C6C7=CC=CC=C75)N8C9=CC=CC=C9C1=CC=CC=C18)N1C2=CC=CC=C2C2=CC=CC=C21)C#NInChIKey: PRWATGACIORDEL-UHFFFAOYSA-NInChI: See more
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Zoniporide二盐酸盐CAS号: 241799-10-0 Compound CID : 22267855分子式: C17H16N6O.2HCl 分子量: 393.27IUPAC Name: 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;dihydrochlorideSMILES: C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N.Cl.ClInChIKey: ARZNPJAGKWHEHT-UHFFFAOYSA-NInChI: 1S/C17H16N6O.2ClH/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13;;/h1-5,8-10H,6-7H2,(H4,18,19,22,24);2*1H
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ZK 93426 盐酸盐CAS号: 1216792-30-1 Compound CID : 56972167分子式: C18H20N2O3.HCl 分子量: 348.82IUPAC Name: ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate;hydrochlorideSMILES: CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C.ClInChIKey: RNQJDOYVHCISJU-UHFFFAOYSA-NInChI: 1S/C18H20N2O3.ClH/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3;/h6-10,20H,5H2,1-4H3;1H
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