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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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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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MI-192 盐酸盐CAS号 : 1415340-63-4 Compound CID : 56965342分子式: C24H21N3O2 分子量: 383.44IUPAC Name: N-(2-aminophenyl)-4-[(4-methylidene-1-oxo-3H-isoquinolin-2-yl)methyl]benzamideSMILES: C=C1CN(C(=O)C2=CC=CC=C12)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4NInChIKey: GTLTXEIKQVWSRF-UHFFFAOYSA-NInChI: InChI=1S/C24H21N3O2/c1-16-14-27(24(29)20-7-3-2-6-19(16)20)15-17-10-12-18(13-11-17)23(28)26-22-9-5-4-8-21(22)25/h2-13H,1,14-15,25H2,(H,26,28)
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LMK 235,HDAC抑制剂CAS号 : 1418033-25-6 Compound CID : 71520717分子式: C15H22N2O4 分子量: 294.35IUPAC Name: N-[6-(hydroxyamino)-6-oxohexoxy]-3,5-dimethylbenzamideSMILES: CC1=CC(=CC(=C1)C(=O)NOCCCCCC(=O)NO)CInChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-NInChI: InChI=1S/C15H22N2O4/c1-11-8-12(2)10-13(9-11)15(19)17-21-7-5-3-4-6-14(18)16-20/h8-10,20H,3-7H2,1-2H3,(H,16,18)(H,17,19)
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帕马普林ACAS号 : 110659-91-1 Compound CID : 6400741分子式: C22H24Br2N4O6S2 分子量: 664.39IUPAC Name: (2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamideSMILES: C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)OInChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-NInChI: InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+
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2-(二苯基氨基)-N-[7-(羟基氨基)-7-氧代庚基]-5-嘧啶甲酰胺CAS号 : 1316214-52-4(DMSO)分子式: C24H27N5O3 分子量: 433.5SMILES: ONC(=O)CCCCCCNC(=O)C1=CN=C(N=C1)N(C2=CC=CC=C2)C3=CC=CC=C3
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Belinostat (PXD101)CAS号 : 414864-00-9(DMSO)分子式: C15H14N2O4S 分子量: 318.35SMILES: ONC(=O)/C=C/C1=CC(=CC=C1)[S](=O)(=O)NC2=CC=CC=C2
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Bortezomib (PS-341)CAS号 : 179324-69-7(DMSO)分子式: C19H25BN4O4 分子量: 384.24SMILES: CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)B(O)O
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CUDC-101CAS号 : 1012054-59-9(DMSO)分子式: C24H26N4O4 分子量: 434.49SMILES: COC1=CC2=C(C=C1OCCCCCCC(=O)NO)C(=NC=N2)NC3=CC(=CC=C3)C#C
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Entinostat (MS-275)CAS号 : 209783-80-2(DMSO)分子式: C21H20N4O3 分子量: 376.41SMILES: NC1=CC=CC=C1NC(=O)C2=CC=C(CNC(=O)OCC3=CN=CC=C3)C=C2
![2-(二苯基氨基)-N-[7-(羟基氨基)-7-氧代庚基]-5-嘧啶甲酰胺](https://mgt-cn248-dev.env.aladdin-e.com/media/catalog/product/cache/ad749d2b3d22cf8c01ccf166d5754002/R/4/R408012.png)
