小分子和化合物库
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胆甾醇溴CAS号: 516-91-6分子式: C27H45Br 分子量: 449.56IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthreneSMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)Br)C)CInChIKey: WDRGNJZPWVRVSN-DPAQBDIFSA-NInChI: 1S/C27H45Br/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
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1,1'-(丁烷-1,4-二基)双[4-氮杂-1-氮鎓双环[2.2.2]辛烷]二溴盐CAS号: 94630-50-9分子式: C16H32Br2N4 分子量: 440.27IUPAC Name: 1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-4-aza-1-azoniabicyclo[2.2.2]octane;dibromideSMILES: C1C[N+]2(CCN1CC2)CCCC[N+]34CCN(CC3)CC4.[Br-].[Br-]InChIKey: HYFFXZLULREGEA-UHFFFAOYSA-LInChI: 1S/C16H32N4.2BrH/c1(9-19-11-3-17(4-12-19)5-13-19)2-10-20-14-6-18(7-15-20)8-16-20;;/h1-16H2;2*1H/q+2;;/p-2
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α-酮戊二酸 二钠盐 二水合物CAS号: 305-72-6分子式: C5H4O5Na2·2H2O 分子量: 226.09IUPAC Name: disodium;2-oxopentanedioateSMILES: C(CC(=O)[O-])C(=O)C(=O)[O-].[Na+].[Na+]InChIKey: YBGBJYVHJTVUSL-UHFFFAOYSA-LInChI: 1S/C5H6O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2
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富马酸二钠CAS号: 17013-01-3分子式: C4H2Na2O4 分子量: 160.04IUPAC Name: disodium;(E)-but-2-enedioateSMILES: C(=CC(=O)[O-])C(=O)[O-].[Na+].[Na+]InChIKey: MSJMDZAOKORVFC-SEPHDYHBSA-LInChI: 1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;
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溴化十烃季胺CAS号: 541-22-0分子式: C16H38Br2N2 分子量: 418.3IUPAC Name: trimethyl-[10-(trimethylazaniumyl)decyl]azanium;dibromideSMILES: C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-LInChI: 1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
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依氟鸟氨酸盐酸盐 一水合物CAS号: 96020-91-6分子式: C6H12F2N2O2·HCl·H2O 分子量: 236.65IUPAC Name: 2,5-diamino-2-(difluoromethyl)pentanoic acid;hydrate;hydrochlorideSMILES: C(CC(C(F)F)(C(=O)O)N)CN.O.ClInChIKey: FJPAMFNRCFEGSD-UHFFFAOYSA-NInChI: 1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2
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头孢丙烯一水合物CAS号: 121123-17-9 Compound CID : 6436628分子式: C18H21N3O6S 分子量: 407.45IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrateSMILES: CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.OInChIKey: ALYUMNAHLSSTOU-CIRGZYLNSA-NInChI: 1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1
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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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2-乙基-3-羟基-6-甲基吡啶琥珀酸盐CAS号: 127464-43-1分子式: C8H11NO•C4H4O4 分子量: 255.27IUPAC Name: butanedioic acid;2-ethyl-6-methylpyridin-3-olSMILES: CCC1=C(C=CC(=N1)C)O.C(CC(=O)O)C(=O)OInChIKey: IKMNOGHPKNFPTK-UHFFFAOYSA-NInChI: 1S/C8H11NO.C4H6O4/c1-3-7-8(10)5-4-6(2)9-7;5-3(6)1-2-4(7)8/h4-5,10H,3H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
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月桂酰氯化胆碱水合物CAS号: 25234-60-0分子式: C17H36ClNO2·xH2O 分子量: 321.93(as Anhydrous)IUPAC Name: 2-dodecanoyloxyethyl(trimethyl)azanium;chlorideSMILES: CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]InChIKey: BBJUKVPDIPYNBS-UHFFFAOYSA-MInChI: 1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1
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