小分子和化合物库
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氨溴索碱CAS号: 18683-91-5分子式: C13H18Br2N2O 分子量: 378.1IUPAC Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-olSMILES: C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)OInChIKey: JBDGDEWWOUBZPM-UHFFFAOYSA-NInChI: 1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
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4-雄烯-11β-醇-3,17-二酮CAS号: 382-44-5分子式: C19H26O3 分子量: 302.41IUPAC Name: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dioneSMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)OInChIKey: WSCUHXPGYUMQEX-KCZNZURUSA-NInChI: 1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
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(R)-(-)-醋酸棉酚CAS号: 866541-93-7分子式: C30H30O8·xC2H4O2 分子量: 518.55(free)IUPAC Name: acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehydeSMILES: CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)OInChIKey: NIOHNDKHQHVLKA-UHFFFAOYSA-NInChI: 1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)
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阿扎佩隆分子式: C19H22FN3O 分子量: 327.4IUPAC Name: 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-oneSMILES: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-NInChI: 1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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氨芬酸钠一水合物CAS号: 61618-27-7分子式: C15H12NO3·H2O·Na 分子量: 295.27IUPAC Name: sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrateSMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].O.[Na+]InChIKey: QZNJPJDUBTYMRS-UHFFFAOYSA-MInChI: 1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1
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17-AAG,HSP90抑制剂CAS号: 75747-14-7分子式: C31H43N3O8 分子量: 585.69IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamateSMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OCInChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-NInChI: See more
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盐酸阿那格雷CAS号: 58579-51-4分子式: C10H7Cl2N3O·HCl 分子量: 292.55IUPAC Name: 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrochlorideSMILES: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.ClInChIKey: TVWRQCIPWUCNMI-UHFFFAOYSA-NInChI: 1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
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α-胺-ω-丙酸四甘醇CAS号: 663921-15-1分子式: C11H23NO6 分子量: 265.30IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoic acidSMILES: C(COCCOCCOCCOCCN)C(=O)OInChIKey: DKUZHSDZSMQOGQ-UHFFFAOYSA-NInChI: 1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)
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1-(1-金刚烷基)乙基胺盐酸盐CAS号: 1501-84-4分子式: C12H21N.HCl 分子量: 215.77IUPAC Name: 1-(1-adamantyl)ethanamine;hydrochlorideSMILES: CC(C12CC3CC(C1)CC(C3)C2)N.ClInChIKey: OZBDFBJXRJWNAV-UHFFFAOYSA-NInChI: 1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H
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