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小分子和化合物库
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甲酰胺-¹³CCAS号: 51284-91-4分子式: 13CH3NO 分子量: 46.03IUPAC Name: aminoformaldehydeSMILES: C(=O)NInChIKey: ZHNUHDYFZUAESO-OUBTZVSYSA-NInChI: 1S/CH3NO/c2-1-3/h1H,(H2,2,3)/i1+1
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肌酸-（甲基-d₃）一水合物CAS号: 284664-86-4 EC号: 200-306-6(unlabeled)分子式: C4H6D3N3O2•H2O 分子量: 134.151802IUPAC Name: 2-[carbamimidoyl(trideuteriomethyl)amino]acetic acid;hydrateSMILES: CN(CC(=O)O)C(=N)N.OInChIKey: MEJYXFHCRXAUIL-NIIDSAIPSA-NInChI: 1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2/i1D3;
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苄基-2,3,4,5,6-d₅醇CAS号: 68661-10-9分子式: C7H3D5O 分子量: 113.17IUPAC Name: (2,3,4,5,6-pentadeuteriophenyl)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-RALIUCGRSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i1D,2D,3D,4D,5D
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苄基-d₇醇CAS号: 71258-23-6分子式: C7HD7O 分子量: 115.18IUPAC Name: dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-XZJKGWKKSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i1D,2D,3D,4D,5D,6D2
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雌三醇-2,3,4-¹³C₃CAS号: 1255639-56-5分子式: C18H24O3 分子量: 291.36IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triolSMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OInChIKey: PROQIPRRNZUXQM-FDFADMNFSA-NInChI: 1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3+1,8+1,11+1
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马来酸-2,3-d₂CAS号: 24461-33-4分子式: C4H2D2O4 分子量: 118.08IUPAC Name: (Z)-2,3-dideuteriobut-2-enedioic acidSMILES: C(=CC(=O)O)C(=O)OInChIKey: VZCYOOQTPOCHFL-PBKRRWIGSA-NInChI: 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/i1D,2D
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非那西丁-d5CAS号: 69323-74-6分子式: C10H8D5NO2 分子量: 184.25IUPAC Name: N-(4-ethoxyphenyl)acetamideSMILES: CCOC1=CC=C(C=C1)NC(=O)CInChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-NInChI: 1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
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DL-苯丙氨酸-2-13CCAS号: 64193-01-7分子式: C6H5CH213CH(NH2)CO2H 分子量: 166.18IUPAC Name: phenyl (2S)-2-amino(213C)propanoateSMILES: CC(C(=O)OC1=CC=CC=C1)NInChIKey: HCRMTRJXSDDOIK-DYQYKUGJSA-NInChI: 1S/C9H11NO2/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1/i7+1
