小分子和化合物库
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AR-42,HDAC抑制剂CAS号: 935881-37-1分子式: C18H20N2O3 分子量: 312.36IUPAC Name: N-hydroxy-4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzamideSMILES: CC(C)C(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C(=O)NOInChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-NInChI: 1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1
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阿地芬宁盐酸盐分子式: C20H25NO2·HCl 分子量: 347.88IUPAC Name: 2-(diethylamino)ethyl 2,2-diphenylacetate;hydrochlorideSMILES: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.ClInChIKey: LKPINBXAWIMZCG-UHFFFAOYSA-NInChI: 1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
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5-氟-1,3-二氢-1-羟基-2,1-苯并氧杂硼戊环CAS号: 174671-46-6分子式: C7H6BFO2 分子量: 151.93IUPAC Name: 5-fluoro-1-hydroxy-3H-2,1-benzoxaboroleSMILES: B1(C2=C(CO1)C=C(C=C2)F)OInChIKey: LFQDNHWZDQTITF-UHFFFAOYSA-NInChI: 1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
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阿苯达唑CAS号: 54965-21-8 EC号: 259-414-7分子式: C12H15N3O2S 分子量: 265.33IUPAC Name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamateSMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OCInChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-NInChI: 1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
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阿拉莫林CAS号: 249921-19-5分子式: C31H42N6O3 分子量: 546.7IUPAC Name: 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamideSMILES: CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC(C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)NInChIKey: VQPFSIRUEPQQPP-MXBOTTGLSA-NInChI: See more
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O-(2-氨基乙基)-O′-(2-叠氮乙基)戊乙二醇CAS号: 957486-82-7分子式: C14H30N4O6 分子量: 350.41IUPAC Name: 2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamineSMILES: C(COCCOCCOCCOCCOCCOCCN=[N+]=[N-])NInChIKey: VCQSTKKJKNUQBI-UHFFFAOYSA-NInChI: 1S/C14H30N4O6/c15-1-3-19-5-7-21-9-11-23-13-14-24-12-10-22-8-6-20-4-2-17-18-16/h1-15H2
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二马来酸氮杂他定分子式: C20H22N2.2C4H4O4 分子量: 522.55IUPAC Name: (Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaeneSMILES: CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)OInChIKey: SGHXFFAHXTZRQM-SPIKMXEPSA-NInChI: 1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
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4-(p-甲苯基硫)噻吩并[2,3-c]吡啶-2-甲酰胺CAS号: 251992-66-2分子式: C15H12N2OS2 分子量: 300.39IUPAC Name: 4-(4-methylphenyl)sulfanylthieno[2,3-c]pyridine-2-carboxamideSMILES: CC1=CC=C(C=C1)SC2=C3C=C(SC3=CN=C2)C(=O)NInChIKey: QQGWEXFLMJGCAL-UHFFFAOYSA-NInChI: 1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
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AS1413, 氨萘非特(Amonafide)CAS号: 69408-81-7分子式: C16H17N3O2 分子量: 283.33IUPAC Name: 5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dioneSMILES: CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NInChIKey: UPALIKSFLSVKIS-UHFFFAOYSA-NInChI: 1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
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Avasimibe,ACAT抑制剂CAS号: 166518-60-1分子式: C29H43NO4S 分子量: 501.72IUPAC Name: [2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamateSMILES: CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)CInChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-NInChI: 1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
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苯磺酸氨氯地平CAS号: 111470-99-6分子式: C20H25ClN2O5·C6H5SO3H 分子量: 567.05IUPAC Name: benzenesulfonic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)OInChIKey: ZPBWCRDSRKPIDG-UHFFFAOYSA-NInChI: 1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)
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