小分子和化合物库
选项
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CAY10505,PI3Kγ抑制剂CAS号: 1218777-13-9分子式: C14H8FNO3S 分子量: 289.28IUPAC Name: (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dioneSMILES: C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)NC(=O)S3)FInChIKey: UFBTYTGRUBUUIL-KPKJPENVSA-NInChI: 1S/C14H8FNO3S/c15-9-3-1-8(2-4-9)11-6-5-10(19-11)7-12-13(17)16-14(18)20-12/h1-7H,(H,16,17,18)/b12-7+
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卡比沙明马来酸盐分子式: C16H19ClN2O · C4H4O4 分子量: 406.86IUPAC Name: (Z)-but-2-enedioic acid;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamineSMILES: CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)OInChIKey: GVNWHCVWDRNXAZ-BTJKTKAUSA-NInChI: 1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
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羟丙哌嗪CAS号: 17692-31-8分子式: C13H20N2O2 分子量: 236.31IUPAC Name: 3-(4-phenylpiperazin-1-yl)propane-1,2-diolSMILES: C1CN(CCN1CC(CO)O)C2=CC=CC=C2InChIKey: PTVWPYVOOKLBCG-UHFFFAOYSA-NInChI: 1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
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达塞曲匹CAS号: 211513-37-0分子式: C23H35NO2S 分子量: 389.59IUPAC Name: S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioateSMILES: CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)CInChIKey: YZQLWPMZQVHJED-UHFFFAOYSA-NInChI: 1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
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CEP-18770 (Delanzomib),蛋白酶体抑制剂CAS号: 847499-27-8分子式: C21H28BN3O5 分子量: 413.28IUPAC Name: [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acidSMILES: B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)OInChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-NInChI: 1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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D-64131,微管蛋白聚合抑制剂CAS号: 74588-78-6分子式: C16H13NO2 分子量: 251.28IUPAC Name: (5-methoxy-1H-indol-2-yl)-phenylmethanoneSMILES: COC1=CC2=C(C=C1)NC(=C2)C(=O)C3=CC=CC=C3InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-NInChI: 1S/C16H13NO2/c1-19-13-7-8-14-12(9-13)10-15(17-14)16(18)11-5-3-2-4-6-11/h2-10,17H,1H3
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茶苯海明分子式: C17H21NO · C7H7ClN4O2 分子量: 469.96IUPAC Name: 2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2InChIKey: NFLLKCVHYJRNRH-UHFFFAOYSA-NInChI: 1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
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16,17-alpha环氧孕烯醇酮分子式: C21H30O3 分子量: 330.46IUPAC Name: 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanoneSMILES: CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CInChIKey: UQVIXFCYKBWZPJ-XXHSLLPRSA-NInChI: 1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
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伊布利特半富马酸盐CAS号: 122647-32-9 Compound CID : 5281065分子式: C20H36N2O3S·0.5C4H4O4 分子量: 442.61IUPAC Name: (E)-but-2-enedioic acid;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamideSMILES: CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)OInChIKey: PCIOHQNIRPWFMV-WXXKFALUSA-NInChI: 1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
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