小分子和化合物库
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醋酸氢化可的松分子式: C23H32O6 分子量: 404.5IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateSMILES: CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)OInChIKey: ALEXXDVDDISNDU-JZYPGELDSA-NInChI: InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
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4-孕烯-3,11,20-三酮分子式: C21H28O3 分子量: 328.456IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dioneSMILES: CC(=O)C1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)CInChIKey: WKAVAGKRWFGIEA-DADBAOPHSA-NInChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
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醛甾酮 标准液分子式: C21H28O5 分子量: 360.44IUPAC Name: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehydeSMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)OInChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-NInChI: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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Bay 61-3606盐酸盐CAS号 : 732983-37-8 Compound CID : 10200390分子式: C20H18N6O3 分子量: 390.40IUPAC Name: 2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamideSMILES: COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OCInChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-NInChI: InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
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泼尼松龙分子式: C21H28O5 分子量: 360.44IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-oneSMILES: CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)OInChIKey: OIGNJSKKLXVSLS-VWUMJDOOSA-NInChI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
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Wee1抑制剂CAS号 : 622855-37-2 Compound CID : 10384072分子式: C20H11ClN2O3 分子量: 362.77IUPAC Name: 4-(2-chlorophenyl)-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dioneSMILES: C1=CC=C(C(=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)O)C5=C2C(=O)NC5=O)ClInChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-NInChI: InChI=1S/C20H11ClN2O3/c21-13-4-2-1-3-10(13)11-8-15-16(18-17(11)19(25)23-20(18)26)12-7-9(24)5-6-14(12)22-15/h1-8,22,24H,(H,23,25,26)
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Fostamatinib (R788)CAS号 : 901119-35-5(DMSO)分子式: C23H26FN6O9P 分子量: 580.46SMILES: COC1=C(OC)C(=CC(=C1)NC2=NC=C(F)C(=N2)NC3=CC=C4OC(C)(C)C(=O)N(CO[P](O)(O)=O)C4=N3)OC
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Apitolisib (GDC-0980)CAS号 : 1032754-93-0(DMSO)分子式: C23H30N8O3S 分子量: 498.6SMILES: CC(O)C(=O)N1CCN(CC1)CC2=C(C)C3=NC(=NC(=C3S2)N4CCOCC4)C5=CN=C(N)N=C5
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氢化可的松CAS号 : 50-23-7(DMSO)分子式: C21H30O5 分子量: 362.46SMILES: CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23
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泼尼松龙CAS号 : 50-24-8(DMSO)分子式: C21H28O5 分子量: 360.44SMILES: CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
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BAY 61-3606 dihydrochlorideCAS号 : 648903-57-5 Compound CID : 11784504分子式: C20H20Cl2N6O3 分子量: 463.32IUPAC Name: 2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide;dihydrochlorideSMILES: COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC.Cl.ClInChIKey: SPMFEULFGGPQLN-UHFFFAOYSA-NInChI: InChI=1S/C20H18N6O3.2ClH/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19;;/h3-11H,1-2H3,(H2,21,27)(H,23,24,25);2*1H
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