小分子和化合物库
选项
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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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Nudifloramide-d3CAS号: 1207384-48-2分子式: C7H5D3N2O2 分子量: 155.17IUPAC Name: 6-oxo-1-(trideuteriomethyl)pyridine-3-carboxamideSMILES: CN1C=C(C=CC1=O)C(=O)NInChIKey: JLQSXXWTCJPCBC-FIBGUPNXSA-NInChI: 1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/i1D3
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rac-变肾上腺素-d3盐酸盐CAS号: 1215507-88-2 Compound CID : 46782135分子式: C10H13D3ClNO3 分子量: 236.71IUPAC Name: 4-[1-hydroxy-2-(trideuteriomethylamino)ethyl]-2-methoxyphenol;hydrochlorideSMILES: CNCC(C1=CC(=C(C=C1)O)OC)O.ClInChIKey: HRIQFVCFOPJYEQ-NIIDSAIPSA-NInChI: 1S/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H/i1D3;
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度琉平-d3CAS号: 136765-31-6分子式: C19H18D3NS 分子量: 298.46IUPAC Name: (3E)-N,N-dimethyl-3-(1,2,3-trideuterio-6H-benzo[c][1]benzothiepin-11-ylidene)propan-1-amineSMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31InChIKey: PHTUQLWOUWZIMZ-TVUQWVDKSA-NInChI: 1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+/i5D,6D,10D
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氨氯地平-d4马来酸盐CAS号: 1185246-15-4分子式: C24H25D4ClN2O9 分子量: 528.97IUPAC Name: (Z)-but-2-enedioic acid;3-O-ethyl 5-O-methyl 2-[(2-amino-1,1,2,2-tetradeuterioethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: NC([2H])([2H])C([2H])([2H])OCC1=C(C(OCC)=O)C(C2=CC=CC=C2Cl)C(C(OC)=O)=C(C)N1.O=C(O)/C=C\C(O)=OInChIKey: TZNOWAJJWCGILX-IBTKSTAFSA-NInChI: 1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/i9D2,10D2;
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