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小分子和化合物库
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异丁酸-D6CAS号: 29054-08-8分子式: C4H2D6O2 分子量: 94.14IUPAC Name: 3,3,3-trideuterio-2-(trideuteriomethyl)propanoic acidSMILES: CC(C)C(=O)OInChIKey: KQNPFQTWMSNSAP-WFGJKAKNSA-NInChI: 1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3
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异丙碘胺分子式: C23H33IN2O 分子量: 480.43IUPAC Name: (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium;iodideSMILES: CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C.[I-]InChIKey: BFSMWENDZZIWPW-UHFFFAOYSA-NInChI: 1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
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吉非罗齐1-O-β-葡萄糖醛酸-d6CAS号: 1703747-47-0分子式: C21H24D6O9 分子量: 432.49IUPAC Name: (2S,3S,4S,5R,6S)-6-[5-(2,5-dimethylphenoxy)-2,2-bis(trideuteriomethyl)pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidSMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)OInChIKey: CJMNXSKEVNPQOK-JAJJZQMZSA-NInChI: 1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1/i3D3,4D3
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厄洛替尼-d6，盐酸盐CAS号: 1189953-78-3分子式: C22H18D6ClN3O4 分子量: 399.48 + 36.46IUPAC Name: N-(3-ethynylphenyl)-6,7-bis[2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine;hydrochlorideSMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.ClInChIKey: GTTBEUCJPZQMDZ-HVTBMTIBSA-NInChI: 1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H/i2D3,3D3;
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L-甲硫氨酸-甲基-d3CAS号: 13010-53-2分子式: CD3SCH2CH2CH(NH2)CO2H 分子量: 152.23IUPAC Name: (2S)-2-amino-4-(trideuteriomethylsulfanyl)butanoic acidSMILES: CSCCC(C(=O)O)NInChIKey: FFEARJCKVFRZRR-OSIBIXDNSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1D3
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D-葡萄糖-6,6-d2CAS号: 18991-62-3分子式: C6H10D2O6 分子量: 182.168IUPAC Name: (3R,4S,5S,6R)-6-[dideuterio(hydroxy)methyl]oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-VARZTKRMSA-NInChI: 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2
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D-葡萄糖-1-dCAS号: 106032-61-5分子式: HOCH2[CHOH]4CDO 分子量: 181.16IUPAC Name: (3R,4S,5S,6R)-2-deuterio-6-(hydroxymethyl)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-QVTRYHEBSA-NInChI: 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i6D
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2-乙酰氨基-6-羟基嘌呤CAS号: 19962-37-9分子式: C7H7N5O2 分子量: 193.17IUPAC Name: N-(6-oxo-1,7-dihydropurin-2-yl)acetamideSMILES: CC(=O)NC1=NC2=C(C(=O)N1)NC=N2InChIKey: MXSMRDDXWJSGMC-UHFFFAOYSA-NInChI: 1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
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DL-苯基-D5-丙氨酸CAS号: 284664-89-7分子式: C9H6D5NO2 分子量: 170.22IUPAC Name: 2-amino-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-RALIUCGRSA-NInChI: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1D,2D,3D,4D,5D
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克伦特罗-D9CAS号: 129138-58-5分子式: C12H9Cl2D9N2O 分子量: 286.24IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanolSMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)OInChIKey: STJMRWALKKWQGH-GQALSZNTSA-NInChI: 1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/i1D3,2D3,3D3
