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小分子和化合物库
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邻苯二甲酸单环己酯-d4CAS号: 1398066-18-6分子式: C14H12D4O4 分子量: 252.3IUPAC Name: 2-cyclohexyloxycarbonyl-3,4,5,6-tetradeuteriobenzoateSMILES: C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)[O-]InChIKey: PMDKYLLIOLFQPO-DOGSKSIHSA-MInChI: 1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)/p-1/i4D,5D,8D,9D
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腺苷-5'-二磷酸钠盐分子式: C10H13N5Na2O10P2 分子量: 471.16IUPAC Name: disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Na+].[Na+]InChIKey: ORKSTPSQHZNDSC-IDIVVRGQSA-LInChI: 1S/C10H15N5O10P2.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
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哌拉西林钠CAS号: 59703-84-3 EC号: 261-868-6分子式: C23H26N5NaO7S 分子量: 539.54IUPAC Name: sodium;(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateSMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]InChIKey: WCMIIGXFCMNQDS-IDYPWDAWSA-MInChI: See more
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5-乙炔基-2'-脱氧胞苷CAS号: 69075-47-4分子式: C11H13N3O4 分子量: 251.24IUPAC Name: 4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-oneSMILES: C#CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)OInChIKey: HMJSYXIPNSASJY-DJLDLDEBSA-NInChI: 1S/C11H13N3O4/c1-2-6-4-14(11(17)13-10(6)12)9-3-7(16)8(5-15)18-9/h1,4,7-9,15-16H,3,5H2,(H2,12,13,17)/t7-,8+,9+/m0/s1
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磷酸精胺六水合物CAS号: 58298-97-8 Compound CID : 57358275分子式: C10H26N4·2H3PO4·6H2O 分子量: 398.33IUPAC Name: N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphoric acid;hexahydrateSMILES: C(CCNCCCN)CNCCCN.O.O.O.O.O.O.OP(=O)(O)O.OP(=O)(O)OInChIKey: WMFKFCJIERGVIW-UHFFFAOYSA-NInChI: 1S/C10H26N4.2H3O4P.6H2O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;2*1-5(2,3)4;;;;;;/h13-14H,1-12H2;2*(H3,1,2,3,4);6*1H2
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盐酸阿米替林-d6CAS号: 203645-63-0分子式: C20H18D6ClN 分子量: 319.90IUPAC Name: 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-bis(trideuteriomethyl)propan-1-amine;hydrochlorideSMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.ClInChIKey: KFYRPLNVJVHZGT-TXHXQZCNSA-NInChI: 1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H/i1D3,2D3;
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2-酮基-3-(甲基-¹³C)-丁酸-4-¹³C 酸钠盐CAS号: 634908-42-2分子式: 13CH3CH(13CH3)COCO2Na 分子量: 140.08IUPAC Name: sodium;3-(113C)methyl-2-oxo(413C)butanoateSMILES: CC(C)C(=O)C(=O)[O-].[Na+]InChIKey: WIQBZDCJCRFGKA-AWQJXPNKSA-MInChI: 1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1;
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3, 3'-二碘-L-甲状腺素-(苯氧基-¹³C₆) (T2) 盐酸盐CAS号: 1217459-13-6分子式: C913C6H13I2NO4 分子量: 531.03IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxy-3-iodophenyl]propanoic acidSMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)IInChIKey: CPCJBZABTUOGNM-USQDWSSZSA-NInChI: 1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1/i2+1,3+1,7+1,9+1,10+1,13+1
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7-脱氢胆固醇-25,26,26,26,27,27,27-d₇CAS号: 388622-58-0分子式: C27H37D7O 分子量: 391.68IUPAC Name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)CInChIKey: UCTLRSWJYQTBFZ-UDEPUTHCSA-NInChI: 1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3,18D
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L-缬氨酸-¹³C₅CAS号: 55443-52-2分子式: (13CH3)213CH13CH(NH2)13COOH 分子量: 122.11SMILES: [13CH3][13CH]([13CH3])[13C@H](N)[13C](O)=OInChIKey: KZSNJWFQEVHDMF-JRGPAWSWSA-NInChI: 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1
