小分子和化合物库
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柚皮苷二氢查尔酮CAS号: 18916-17-1分子式: C27H34O14 分子量: 582.55IUPAC Name: 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-oneSMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)OInChIKey: CWBZAESOUBENAP-QVNVHUMTSA-NInChI: See more
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N-去甲基氯氮平CAS号: 6104-71-8分子式: C17H17ClN4 分子量: 312.8IUPAC Name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepineSMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-NInChI: 1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
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N-甲基-4-苯基吡啶鎓碘化物CAS号: 36913-39-0 Compound CID : 10924457分子式: C12H12IN 分子量: 297.13IUPAC Name: 1-methyl-4-phenylpyridin-1-ium;iodideSMILES: C[N+]1=CC=C(C=C1)C2=CC=CC=C2.[I-]InChIKey: RFDFRDXIIKROAI-UHFFFAOYSA-MInChI: 1S/C12H12N.HI/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-10H,1H3;1H/q+1;/p-1
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冬凌草甲素CAS号: 28957-04-2分子式: C20H28O6 分子量: 364.43IUPAC Name: (1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-oneSMILES: CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)CInChIKey: SDHTXBWLVGWJFT-XKCURVIJSA-NInChI: 1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
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冬凌草甲素CAS号: 28957-04-2分子式: C20H28O6 分子量: 364.43IUPAC Name: (1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-oneSMILES: CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)CInChIKey: SDHTXBWLVGWJFT-XKCURVIJSA-NInChI: 1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
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5,8,11,14,17,20,23,26-八氧杂-2-氮杂二十九碳二酸 1-(9H-芴-9-基甲基)酯CAS号: 756526-02-0分子式: C34H49NO12 分子量: 663.76IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acidSMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OInChIKey: VYXGUCLTEWCVRY-UHFFFAOYSA-NInChI: 1S/C34H49NO12/c36-33(37)9-11-39-13-15-41-17-19-43-21-23-45-25-26-46-24-22-44-20-18-42-16-14-40-12-10-35-34(38)47-27-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-8,32H,9-27H2,(H,35,38)(H,36,37)
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Oglemilast,抑制剂CAS号: 778576-62-8分子式: C20H13Cl2F2N3O5S 分子量: 516.30IUPAC Name: N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)-8-(methanesulfonamido)dibenzofuran-1-carboxamideSMILES: CS(=O)(=O)NC1=CC2=C(C=C1)OC3=C(C=CC(=C23)C(=O)NC4=C(C=NC=C4Cl)Cl)OC(F)FInChIKey: OKFDRAHPFKMAJH-UHFFFAOYSA-NInChI: 1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
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奥普力农CAS号: 106730-54-5分子式: C14H10N4O 分子量: 250.26IUPAC Name: 5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1H-pyridine-3-carbonitrileSMILES: CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2InChIKey: JPAWFIIYTJQOKW-UHFFFAOYSA-NInChI: 1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)
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去甲厄洛替尼盐酸盐CAS号: 183320-51-6分子式: C21H21N3O4.HCl 分子量: 415.87IUPAC Name: 2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol;hydrochlorideSMILES: COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO.ClInChIKey: BUOXOWNQZVIETJ-UHFFFAOYSA-NInChI: 1S/C21H21N3O4.ClH/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21;/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24);1H
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奥替溴铵CAS号: 26095-59-0分子式: C29H43BrN2O4 分子量: 563.57IUPAC Name: diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromideSMILES: CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-NInChI: 1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
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