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小分子和化合物库
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氨磺必利-d5CAS号: 1216626-17-3分子式: C17H22D5N3O4S 分子量: 374.51IUPAC Name: 4-amino-5-ethylsulfonyl-2-methoxy-N-[[1-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-2-yl]methyl]benzamideSMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CCInChIKey: NTJOBXMMWNYJFB-SGEUAGPISA-NInChI: 1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/i1D3,4D2
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氯沙坦-d4CAS号: 1030937-27-9分子式: C22H19D4ClN6O 分子量: 426.94IUPAC Name: [2-butyl-5-chloro-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolSMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)ClInChIKey: PSIFNNKUMBGKDQ-IRYCTXJYSA-NInChI: 1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)/i9D,10D,11D,12D
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氯氮平-d8CAS号: 1185053-50-2 EC号: 227-313-7 (unlabeled)分子式: C18H11D8ClN4 分子量: 334.87IUPAC Name: 3-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepineSMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42InChIKey: QZUDBNBUXVUHMW-JNJBWJDISA-NInChI: 1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/i8D2,9D2,10D2,11D2
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甲氨蝶呤-甲基-d3CAS号: 432545-63-6分子式: C20H19D3N8O5 分子量: 457.46IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acidSMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)OInChIKey: FBOZXECLQNJBKD-FUPFOCIHSA-NInChI: 1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/i1D3
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盐酸阿利克仑-d6CAS号: 1246815-96-2分子式: C30H48D6ClN3O6 分子量: 594.26IUPAC Name: (2S,4S,5S,7S)-5-amino-N-[2-carbamoyl-3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochlorideSMILES: CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.ClInChIKey: BSJUIBZAXCXFMZ-CYLGTDGNSA-NInChI: See more
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苯丙甲胺-d3盐酸盐CAS号: 1246820-88-1 Compound CID : 71751638分子式: C10H12D3N•HCl 分子量: 188.71IUPAC Name: 2-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochlorideSMILES: CC(CNC)C1=CC=CC=C1.ClInChIKey: OQHDRLTXPGYYJN-MUTAZJQDSA-NInChI: 1S/C10H15N.ClH/c1-9(8-11-2)10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/i2D3;
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西酞普兰-d6CAS号: 1190003-26-9分子式: C20H15D6FN2O 分子量: 330.43IUPAC Name: 1-[3-[bis(trideuteriomethyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrileSMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)FInChIKey: WSEQXVZVJXJVFP-WFGJKAKNSA-NInChI: 1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/i1D3,2D3
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阿立哌唑-d8CAS号: 1089115-06-9分子式: C23H19D8Cl2N3O2 分子量: 456.43IUPAC Name: 7-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-oneSMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)ClInChIKey: CEUORZQYGODEFX-FUEQIQQISA-NInChI: 1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/i11D2,12D2,13D2,14D2
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高香草酸-d3CAS号: 74495-71-9分子式: C9H7D3O4 分子量: 185.19IUPAC Name: 2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]acetic acidSMILES: COC1=C(C=CC(=C1)CC(=O)O)OInChIKey: QRMZSPFSDQBLIX-FIBGUPNXSA-NInChI: 1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i1D3
