小分子和化合物库
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S-2-羟基戊二酸二钠CAS号: 63512-50-5分子式: C5H6Na2O5 分子量: 192.078IUPAC Name: disodium;(2S)-2-hydroxypentanedioateSMILES: C(CC(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+]InChIKey: DZHFTEDSQFPDPP-QTNFYWBSSA-LInChI: 1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1
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4-丁基间苯二酚CAS号: 18979-61-8分子式: C10H14O2 分子量: 166.22IUPAC Name: 4-butylbenzene-1,3-diolSMILES: CCCCC1=C(C=C(C=C1)O)OInChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-NInChI: 1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
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3,5-二乙氧羰基-1,4-二氢-2,4,6-三甲吡啶(DDC)CAS号: 632-93-9分子式: C14H21NO4 分子量: 267.33IUPAC Name: diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)CInChIKey: CDVAIHNNWWJFJW-UHFFFAOYSA-NInChI: 1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3
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3,3'-二氨基二丙胺(DPTA)CAS号: 56-18-8分子式: C6H17N3 分子量: 131.22IUPAC Name: N'-(3-aminopropyl)propane-1,3-diamineSMILES: C(CN)CNCCCNInChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-NInChI: 1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
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6-硝基-2,3-二甲苯胺CAS号: 59146-96-2分子式: C8H10N2O2 分子量: 166.18IUPAC Name: 2,3-dimethyl-6-nitroanilineSMILES: CC1=C(C(=C(C=C1)[N+](=O)[O-])N)CInChIKey: YEFYPFWBLCARLC-UHFFFAOYSA-NInChI: 1S/C8H10N2O2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,9H2,1-2H3
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盐酸利达脒d3CAS号: 65009-35-0(unlabeled)分子式: C11H14D3ClN4O 分子量: 259.75SMILES: Cl.[2H]C([2H])([2H])NC(=N)NC(=O)Nc1c(C)cccc1C
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乙酰水杨酸-d4CAS号: 97781-16-3分子式: C9H4D4O4 分子量: 184.18IUPAC Name: 2-acetyloxy-3,4,5,6-tetradeuteriobenzoic acidSMILES: CC(=O)OC1=CC=CC=C1C(=O)OInChIKey: BSYNRYMUTXBXSQ-QFFDRWTDSA-NInChI: 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D
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尼美舒利-d5CAS号: 1330180-22-7 Compound CID : 71750951分子式: C13H7D5N2O5S 分子量: 313.34IUPAC Name: N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamideSMILES: CS(NC(C=CC([N+]([O-])=O)=C1)=C1OC2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])(=O)=OInChIKey: HYWYRSMBCFDLJT-VIQYUKPQSA-NInChI: 1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3/i2D,3D,4D,5D,6D
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达沙替尼-d8CAS号: 1132093-70-9分子式: C22H18D8ClN7O2S 分子量: 496.05IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamideSMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOInChIKey: ZBNZXTGUTAYRHI-COMRDEPKSA-NInChI: 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/i6D2,7D2,8D2,9D2
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