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小分子和化合物库
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4-羟基雌酮-d4CAS号: 81586-98-3分子式: C18H18D4O3 分子量: 290.39IUPAC Name: (8R,9S,13S,14S)-1,2,16,16-tetradeuterio-3,4-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-oneSMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)OInChIKey: XQZVQQZZOVBNLU-RFZGAVBWSA-NInChI: 1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1/i4D,6D,7D2
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1-苄基-3-苯基硫脲CAS号: 726-25-0分子式: C14H14N2S 分子量: 242.34IUPAC Name: 1-benzyl-3-phenylthioureaSMILES: C1=CC=C(C=C1)CNC(=S)NC2=CC=CC=C2InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYSA-NInChI: 1S/C14H14N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
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2,6-二甲基苯胺盐酸盐CAS号: 21436-98-6分子式: C8H11N·HCl 分子量: 157.64IUPAC Name: 2,6-dimethylaniline;hydrochlorideSMILES: CC1=C(C(=CC=C1)C)N.ClInChIKey: QNWMFJDRMZWZNN-UHFFFAOYSA-NInChI: 1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H
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甲氯芬那酸钠分子式: C14H10Cl2NNaO2 分子量: 318.13IUPAC Name: sodium;2-(2,6-dichloro-3-methylanilino)benzoateSMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]InChIKey: OGPIIGMUPMPMNT-UHFFFAOYSA-MInChI: 1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1
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酪氨酸激酶抑制剂 AG 494CAS号: 133550-35-3 Compound CID : 5328771分子式: C16H12N2O3 分子量: 280.28IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamideSMILES: C1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#NInChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-NInChI: 1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+
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奥芬达唑CAS号: 53716-50-0分子式: C15H13N3O3S 分子量: 315.35IUPAC Name: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamateSMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-NInChI: 1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
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左乙拉西坦-d3CAS号: 1217851-16-5分子式: C8H11D3N2O2 分子量: 173.23IUPAC Name: (2S)-4,4,4-trideuterio-2-(2-oxopyrrolidin-1-yl)butanamideSMILES: CCC(C(=O)N)N1CCCC1=OInChIKey: HPHUVLMMVZITSG-FYFSCIFKSA-NInChI: 1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1/i1D3
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棕榈酸-d31CAS号: 39756-30-4 EC号: 200-312-9 (unlabeled)分子式: C16D31HO2 分子量: 287.62IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-SAQPIRCFSA-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)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2
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苯乙醛酸-d5CAS号: 1217089-53-6分子式: C8HD5O3 分子量: 155.16IUPAC Name: 2-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)acetic acidSMILES: C1=CC=C(C=C1)C(=O)C(=O)OInChIKey: FAQJJMHZNSSFSM-RALIUCGRSA-NInChI: 1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/i1D,2D,3D,4D,5D
