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小分子和化合物库
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2,4,6-三甲基苯磺酰羟胺CAS号: 36016-40-7分子式: C9H13NO3S 分子量: 215.27IUPAC Name: amino 2,4,6-trimethylbenzenesulfonateSMILES: CC1=CC(=C(C(=C1)C)S(=O)(=O)ON)CInChIKey: CHKQALUEEULCPZ-UHFFFAOYSA-NInChI: 1S/C9H13NO3S/c1-6-4-7(2)9(8(3)5-6)14(11,12)13-10/h4-5H,10H2,1-3H3
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克霉唑-d5CAS号: 1185076-41-8分子式: C22H12D5ClN2 分子量: 349.87IUPAC Name: 1-[(2-chlorophenyl)-(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]imidazoleSMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4InChIKey: VNFPBHJOKIVQEB-MBRJKSRSSA-NInChI: 1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H/i1D,3D,4D,9D,10D
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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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胆固醇-5-烯-3β,25-二醇-d6CAS号: 88247-69-2分子式: C27H40D6O2 分子量: 408.69IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CInChIKey: INBGSXNNRGWLJU-KHKDDIDZSA-NInChI: 1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3,3D3
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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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L-乳酸钠-(¹³C)3 溶液CAS号: 201595-71-3分子式: 13CH313CH(OH)13CO2Na 分子量: 115.04IUPAC Name: sodium;(2S)-2-hydroxy(1,2,3-13C3)propanoateSMILES: CC(C(=O)[O-])O.[Na+]InChIKey: NGSFWBMYFKHRBD-USULVYIHSA-MInChI: 1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1/t2-;/m0./s1/i1+1,2+1,3+1;
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鹅去氧胆酸-¹³C24CAS号: 52918-92-0分子式: C23(13C)H40O4 分子量: 393.56IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl](113C)pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-NIOAGLPLSA-NInChI: 1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i21+1
