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小分子和化合物库
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咪唑立宾CAS号: 50924-49-7分子式: C9H13N3O6 分子量: 259.22IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxyimidazole-4-carboxamideSMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)O)C(=O)NInChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-NInChI: 1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
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米屈肼(二水合物)CAS号: 86426-17-7分子式: C6H14N2O2· 2H2O 分子量: 182.22IUPAC Name: 3-[(trimethylazaniumyl)amino]propanoate;dihydrateSMILES: C[N+](C)(C)NCCC(=O)[O-].O.OInChIKey: JFWLFLLRLZSBRA-UHFFFAOYSA-NInChI: 1S/C6H14N2O2.2H2O/c1-8(2,3)7-5-4-6(9)10;;/h7H,4-5H2,1-3H3;2*1H2
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氯化硝基四氮唑蓝(NBT)CAS号: 298-83-9分子式: C40H30Cl2N10O6 分子量: 817.64IUPAC Name: 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichlorideSMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]InChIKey: FSVCQIDHPKZJSO-UHFFFAOYSA-LInChI: See more
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癸酸诺龙CAS号: 360-70-3分子式: C28H44O3 分子量: 428.65IUPAC Name: [(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoateSMILES: CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)CInChIKey: JKWKMORAXJQQSR-MOPIKTETSA-NInChI: 1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1
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柚皮素分子式: C15H12O5 分子量: 272.25IUPAC Name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneSMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OInChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-NInChI: 1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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甲基莲心碱CAS号: 2292-16-2分子式: C38H44N2O6 分子量: 624.77IUPAC Name: 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenolSMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OCInChIKey: MIBATSHDJRIUJK-ROJLCIKYSA-NInChI: See more
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诺米林CAS号: 1063-77-0分子式: C28H34O9 分子量: 514.56IUPAC Name: [(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetateSMILES: CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)CInChIKey: KPDOJFFZKAUIOE-WNGDLQANSA-NInChI: See more
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NVP-BSK805CAS号: 1092499-93-8分子式: C27H28F2N6O 分子量: 490.55IUPAC Name: 4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholineSMILES: C1CNCCC1N2C=C(C=N2)C3=NC4=C(C=CC=C4N=C3)C5=CC(=C(C(=C5)F)CN6CCOCC6)FInChIKey: IBPVXAOOVUAOKJ-UHFFFAOYSA-NInChI: 1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
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萘普生钠CAS号: 26159-34-2 EC号: 247-486-2分子式: C14H13NaO3 分子量: 252.24IUPAC Name: sodium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoateSMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]InChIKey: CDBRNDSHEYLDJV-FVGYRXGTSA-MInChI: 1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1
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NSC 405020,非催化MT1-MMP抑制剂CAS号: 7497-07-6分子式: C12H15Cl2NO 分子量: 260.16IUPAC Name: 3,4-dichloro-N-pentan-2-ylbenzamideSMILES: CCCC(C)NC(=O)C1=CC(=C(C=C1)Cl)ClInChIKey: ARDYECYBETXQFD-UHFFFAOYSA-NInChI: 1S/C12H15Cl2NO/c1-3-4-8(2)15-12(16)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H,15,16)
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NBD-557,HIV-1抑制剂CAS号: 333352-59-3分子式: C17H24BrN3O2 分子量: 382.3IUPAC Name: N'-(4-bromophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamideSMILES: CC1(CC(CC(N1)(C)C)NC(=O)C(=O)NC2=CC=C(C=C2)Br)CInChIKey: QQRFLGRIDNNARB-UHFFFAOYSA-NInChI: 1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
