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(S)-反-2-氨基-4-(2-氨基乙氧基)-3-丁烯酸 盐酸盐CAS号 : 55720-26-8分子式: C6H12N2O3 · HCl 分子量: 196.63IUPAC Name: (E,2S)-2-amino-4-(2-aminoethoxy)but-3-enoic acid;hydrochlorideSMILES: C(COC=CC(C(=O)O)N)N.ClInChIKey: ZDCPLYVEFATMJF-BTIOQYSDSA-NInChI: InChI=1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/m0./s1
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磷烯醇丙酮酸 环己铵盐CAS号 : 10526-80-4 Compound CID : 82702分子式: C3H4O6P · C6H14N 分子量: 267.22IUPAC Name: cyclohexanamine;2-phosphonooxyprop-2-enoic acidSMILES: C=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)NInChIKey: VHFCNZDHPABZJO-UHFFFAOYSA-NInChI: InChI=1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
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D -葡萄糖-1-¹³CCAS号 : 40762-22-9 Compound CID : 12285878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: InChI=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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2-苯基-5-苯并咪唑磺酸CAS号 : 27503-81-7 Compound CID : 33919分子式: C13H10N2O3S 分子量: 274.29IUPAC Name: 2-phenyl-3H-benzimidazole-5-sulfonic acidSMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)OInChIKey: UVCJGUGAGLDPAA-UHFFFAOYSA-NInChI: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
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酞磺胺噻唑分子式: C17H13N3O5S2 分子量: 403.43IUPAC Name: 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acidSMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)OInChIKey: PBMSWVPMRUJMPE-UHFFFAOYSA-NInChI: InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
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10,12-二十三联炔酸CAS号 : 66990-30-5 Compound CID : 538457分子式: C23H38O2 分子量: 346.56IUPAC Name: tricosa-10,12-diynoic acidSMILES: CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OInChIKey: DIEDVCMBPCRJFQ-UHFFFAOYSA-NInChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-10,15-22H2,1H3,(H,24,25)
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棕榈酸-1-（¹³C）CAS号 : 57677-53-9 Compound CID : 9881577分子式: (13C)C15H32O2 分子量: 257.42IUPAC Name: (113C)hexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-LOYIAQTISA-NInChI: InChI=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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头孢磺吡苄钠盐 水合物CAS号 : 1426397-23-0 Compound CID : 134128779分子式: C₂₂H₁₉N₄NaO₈S₂•xH₂O 分子量: 554.52IUPAC Name: sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfonatoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrateSMILES: C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.O.[Na+]InChIKey: XTRRFIYXAPRYES-NLFZDHTNSA-MInChI: InChI=1S/C22H20N4O8S2.Na.H2O/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);;1H2/q;+1;/p-1/t15-,17-,21-;;/m1../s1
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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: InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
