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小分子和化合物库
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分散蓝359CAS号: 62570-50-7分子式: C17H13N3O2 分子量: 291.31IUPAC Name: 1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-carbonitrileSMILES: CCNC1=C2C(=C(C(=C1)C#N)N)C(=O)C3=CC=CC=C3C2=OInChIKey: ATXPWKWYLDEURI-UHFFFAOYSA-NInChI: 1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3
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磺草酮CAS号: 99105-77-8 Compound CID : 91760分子式: C14H13ClO5S 分子量: 328.77IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dioneSMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)ClInChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-NInChI: 1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
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烯效唑CAS号: 83657-22-1分子式: C15H18ClN3O 分子量: 291.78IUPAC Name: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-olSMILES: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)OInChIKey: YNWVFADWVLCOPU-MDWZMJQESA-NInChI: 1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
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D -葡萄糖-1-¹³CCAS号: 40762-22-9分子式: 13CC5H12O6 分子量: 181.15IUPAC Name: (3R,4S,5S,6R)-6-(hydroxymethyl)(213C)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-USBRANDWSA-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/i6+1
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甘氨酸-2-13CCAS号: 20220-62-6分子式: H2N13CH2CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-OUBTZVSYSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1
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棕榈酸-1-（¹³C）CAS号: 57677-53-9分子式: (13C)C15H32O2 分子量: 257.42IUPAC Name: (113C)hexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-LOYIAQTISA-NInChI: 1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i16+1
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苄醇-α-13CCAS号: 54522-91-7分子式: C6H5(13C)H2OH 分子量: 109.13IUPAC Name: phenyl(113C)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-PTQBSOBMSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
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厄达替尼（JNJ-42756493）CAS号: 1346242-81-6 EC号: 807-395-6分子式: C25H30N6O2 分子量: 446.54IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamineSMILES: CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OCInChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-NInChI: 1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
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1-十二烷醇-1-¹³CCAS号: 88170-32-5分子式: CH3(CH2)1013CH2OH 分子量: 187.33IUPAC Name: (113C)dodecan-1-olSMILES: CCCCCCCCCCCCOInChIKey: LQZZUXJYWNFBMV-HNHCFKFXSA-NInChI: 1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
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2-酮基-3-甲基丁酸-¹³C₅钠盐CAS号: 1173018-24-0分子式: 13CH313CH(13CH3)13CO13CO2Na 分子量: 143.06IUPAC Name: sodium;3-(113C)methyl-2-oxo(1,2,3,4-13C4)butanoateSMILES: CC(C)C(=O)C(=O)[O-].[Na+]InChIKey: WIQBZDCJCRFGKA-JFGXUQBHSA-MInChI: 1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1;
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4-羟基苯甲醛-α-¹³CCAS号: 152404-52-9分子式: HOC6H413CHO 分子量: 123.11IUPAC Name: 4-hydroxybenzaldehydeSMILES: C1=CC(=CC=C1C=O)OInChIKey: RGHHSNMVTDWUBI-HOSYLAQJSA-NInChI: 1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H/i5+1
