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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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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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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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(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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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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ZK 164015,雌激素受体拮抗剂CAS号: 177583-70-9 Compound CID : 9806489分子式: C30H43NO4S 分子量: 513.73IUPAC Name: 2-(4-hydroxyphenyl)-3-methyl-1-(10-pentylsulfonyldecyl)indol-5-olSMILES: CCCCCS(=O)(=O)CCCCCCCCCCN1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)CInChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-NInChI: 1S/C30H43NO4S/c1-3-4-12-21-36(34,35)22-13-10-8-6-5-7-9-11-20-31-29-19-18-27(33)23-28(29)24(2)30(31)25-14-16-26(32)17-15-25/h14-19,23,32-33H,3-13,20-22H2,1-2H3
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