小分子和化合物库
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比索洛尔富马酸盐CAS号: 104344-23-2 Compound CID : 5281064分子式: C18H31NO4·0.5C4H4O4 分子量: 383.48IUPAC Name: (E)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-olSMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)OInChIKey: VMDFASMUILANOL-WXXKFALUSA-NInChI: 1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
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盐酸布替萘芬CAS号: 101827-46-7 EC号: 642-354-4分子式: C23H27N·HCl 分子量: 353.93IUPAC Name: 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine;hydrochlorideSMILES: CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.ClInChIKey: LJBSAUIFGPSHCN-UHFFFAOYSA-NInChI: 1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H
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贝尼地平盐酸盐CAS号: 91599-74-5分子式: C28H31N3O6·HCl 分子量: 542.02IUPAC Name: 5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochlorideSMILES: CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.ClInChIKey: KILKDKRQBYMKQX-MIPPOABVSA-NInChI: 1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1
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布南色林CAS号: 132810-10-7分子式: C23H30FN3 分子量: 367.5IUPAC Name: 2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridineSMILES: CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)FInChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-NInChI: 1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
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溴匹立明CAS号: 56741-95-8分子式: C10H8BrN3O 分子量: 266.09IUPAC Name: 2-amino-5-bromo-4-phenyl-1H-pyrimidin-6-oneSMILES: C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)BrInChIKey: CIUUIPMOFZIWIZ-UHFFFAOYSA-NInChI: 1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
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4-溴-N-(4-溴苯基)-3-[[(苯基甲基)氨基]磺酰基]苯甲酰胺CAS号: 312756-74-4分子式: C20H16Br2N2O3S 分子量: 524.23IUPAC Name: 3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamideSMILES: C1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)Br)BrInChIKey: SWKAVEUTKGKHSR-UHFFFAOYSA-NInChI: 1S/C20H16Br2N2O3S/c21-16-7-9-17(10-8-16)24-20(25)15-6-11-18(22)19(12-15)28(26,27)23-13-14-4-2-1-3-5-14/h1-12,23H,13H2,(H,24,25)
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木犀草苷分子式: C21H20O11 分子量: 448.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)OInChIKey: PEFNSGRTCBGNAN-QNDFHXLGSA-NInChI: 1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
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卡维地洛CAS号: 72956-09-3分子式: C24H26N2O4 分子量: 406.47IUPAC Name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-olSMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OInChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-NInChI: 1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
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醋酸可的松CAS号: 50-04-4分子式: C23H30O6 分子量: 402.48IUPAC Name: [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateSMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)OInChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-NInChI: 1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
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富马酸氯马斯汀CAS号: 14976-57-9 Compound CID : 5281069分子式: C21H26ClNO·C4H4O4 分子量: 459.96IUPAC Name: (E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidineSMILES: CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)OInChIKey: PMGQWSIVQFOFOQ-YKVZVUFRSA-NInChI: 1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
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盐酸氯丙嗪(CPZ)分子式: C17H19ClN2S·HCl 分子量: 355.33IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochlorideSMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.ClInChIKey: FBSMERQALIEGJT-UHFFFAOYSA-NInChI: 1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
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