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盐酸胺苯吖啶CAS号 : 54301-15-4 Compound CID : 148673分子式: C21H19N3O3S·HCl 分子量: 429.92IUPAC Name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;hydrochlorideSMILES: COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42.ClInChIKey: WDISRLXRMMTXEV-UHFFFAOYSA-NInChI: InChI=1S/C21H19N3O3S.ClH/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;/h3-13,24H,1-2H3,(H,22,23);1H
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芹菜素分子式: C15H10O5 分子量: 270.24IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OInChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-NInChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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牛蒡子苷元分子式: C21H24O6 分子量: 372.41IUPAC Name: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneSMILES: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OCInChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-NInChI: InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
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益母草碱CAS号 : 24697-74-3 Compound CID : 161464分子式: C14H21N3O5 分子量: 311.33IUPAC Name: 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoateSMILES: COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)NInChIKey: WNGSUWLDMZFYNZ-UHFFFAOYSA-NInChI: InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
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苯芴醇CAS号 : 82186-77-4 Compound CID : 6437380分子式: C30H32Cl3NO 分子量: 528.94IUPAC Name: 2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanolSMILES: CCCCN(CCCC)CC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)OInChIKey: DYLGFOYVTXJFJP-MYYYXRDXSA-NInChI: InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-
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厚朴酚分子式: C18H18O2 分子量: 266.33IUPAC Name: 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenolSMILES: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)OInChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-NInChI: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
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重酒石酸去甲肾上腺素一水合物CAS号 : 108341-18-0 Compound CID : 3047796分子式: C8H11NO3 · C4H6O6 · H2O 分子量: 337.28IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrateSMILES: C1=CC(=C(C=C1C(CN)O)O)O.C(C(C(=O)O)O)(C(=O)O)O.OInChIKey: LNBCGLZYLJMGKP-LUDZCAPTSA-NInChI: InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;1-,2-;/m01./s1
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硝苯地平CAS号 : 21829-25-4 Compound CID : 4485分子式: C17H18N2O6 分子量: 346.33IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCInChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-NInChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
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盐酸去甲替林分子式: C19H21N · HCl 分子量: 299.84IUPAC Name: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrochlorideSMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.ClInChIKey: SHAYBENGXDALFF-UHFFFAOYSA-NInChI: InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-11,20H,6,12-14H2,1H3;1H
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CD437,RARγ激动剂CAS号 : 125316-60-1 Compound CID : 135411分子式: C27H26O3 分子量: 398.49IUPAC Name: 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acidSMILES: C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)OInChIKey: LDGIHZJOIQSHPB-UHFFFAOYSA-NInChI: InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
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大黄素甲醚分子式: C16H12O5 分子量: 284.26IUPAC Name: 1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dioneSMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OCInChIKey: FFWOKTFYGVYKIR-UHFFFAOYSA-NInChI: InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
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盐酸帕罗西汀 半水合物CAS号 : 110429-35-1 Compound CID : 5282487分子式: C19H20FNO3·HCl·1/2 H2O 分子量: 374.83IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydrate;dihydrochlorideSMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.O.Cl.ClInChIKey: MQZOATSIFWSKKT-OASXIEIISA-NInChI: InChI=1S/2C19H20FNO3.2ClH.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H;1H2/t2*14-,17-;;;/m00.../s1