小分子和化合物库
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4-[2-(4-氨基苯基)乙炔基]苯胺CAS号: 6052-15-9分子式: C14H12N2 分子量: 208.26IUPAC Name: 4-[2-(4-aminophenyl)ethynyl]anilineSMILES: C1=CC(=CC=C1C#CC2=CC=C(C=C2)N)NInChIKey: WAUKJWLKPXRNKT-UHFFFAOYSA-NInChI: 1S/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2
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1-乙基-3-硝基苯CAS号: 7369-50-8分子式: C8H9NO2 分子量: 151.17IUPAC Name: 1-ethyl-3-nitrobenzeneSMILES: CCC1=CC(=CC=C1)[N+](=O)[O-]InChIKey: RXAKLPGKSXJZEF-UHFFFAOYSA-NInChI: 1S/C8H9NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3
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3-[2-(3-乙氧基-3-羰基丙氧基)-乙氧基]-丙酸CAS号: 886362-90-9分子式: C10H18O6 分子量: 234.25IUPAC Name: 3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoic acidSMILES: CCOC(=O)CCOCCOCCC(=O)OInChIKey: KEGUKRRJONEXNN-UHFFFAOYSA-NInChI: 1S/C10H18O6/c1-2-16-10(13)4-6-15-8-7-14-5-3-9(11)12/h2-8H2,1H3,(H,11,12)
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40 2-苯基环丙烷甲酸乙酯CAS号: 97-71-2分子式: C12H14O2 分子量: 190.24IUPAC Name: ethyl 2-phenylcyclopropane-1-carboxylateSMILES: CCOC(=O)C1CC1C2=CC=CC=C2InChIKey: SRGUIJLJERBBCM-UHFFFAOYSA-NInChI: 1S/C12H14O2/c1-2-14-12(13)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
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4,5-二(2-甲氧基乙氧基)-2-硝基苯甲酸乙酯CAS号: 179688-26-7分子式: C15H21NO8 分子量: 343.34IUPAC Name: ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoateSMILES: CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCCOC)OCCOCInChIKey: VOHOFZNVWZWVMA-UHFFFAOYSA-NInChI: 1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3
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2-氟-6-羟基苯硼酸(含有数量不等的酸酐)CAS号: 1256345-60-4分子式: C6H6BFO3 分子量: 155.92IUPAC Name: (2-fluoro-6-hydroxyphenyl)boronic acidSMILES: B(C1=C(C=CC=C1F)O)(O)OInChIKey: FPXQHZPCFRQWCP-UHFFFAOYSA-NInChI: 1S/C6H6BFO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9-11H
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氟班色林盐酸盐CAS号: 147359-76-0 Compound CID : 9845393分子式: C20H22ClF3N4O 分子量: 426.86IUPAC Name: 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazol-2-one;hydrochlorideSMILES: C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F.ClInChIKey: XGAGFLQFMFCIHZ-UHFFFAOYSA-NInChI: 1S/C20H21F3N4O.ClH/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28;/h1-7,14H,8-13H2,(H,24,28);1H
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5-氟-4-碘-2-甲基苯胺CAS号: 307306-08-7分子式: C7H7NFI 分子量: 251.03IUPAC Name: 5-fluoro-4-iodo-2-methylanilineSMILES: CC1=CC(=C(C=C1N)F)IInChIKey: SOOKBJGPYYCNEA-UHFFFAOYSA-NInChI: 1S/C7H7FIN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3
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钆特酸CAS号: 72573-82-1分子式: C16H25GdN4O8 分子量: 558.64IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)SMILES: C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]InChIKey: GFSTXYOTEVLASN-UHFFFAOYSA-KInChI: 1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
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葡萄籽提取物CAS号: 84929-27-1 Compound CID : 78577443分子式: C32H30O11 分子量: 590.581IUPAC Name: (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,5-dimethyl-2,4-dihydrochromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triolSMILES: CC1=CC(=C(C2=C1CC(C(O2)C3=CC(=C(C=C3)O)O)(C)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)OInChIKey: VWKAFYWVDIOMSL-PMFFMQSYSA-NInChI: See more
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