小分子和化合物库
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偏磷酸镁CAS号: 13573-12-1分子式: MgO6P2 分子量: 182.25SMILES: [O-]P(=O)=O.[O-]P(=O)=O.[Mg+2]InChIKey: RHJYKEDKMHDZBL-UHFFFAOYSA-LInChI: 1S/Mg.2HO3P/c;2*1-4(2)3/h;2*(H,1,2,3)/q+2;;/p-2
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ML216,BLM 解旋酶抑制剂CAS号: 1430213-30-1分子式: C15H9F4N5OS 分子量: 383.32IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ureaSMILES: C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)FInChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-NInChI: 1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
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3-甲基尿苷CAS号: 2140-69-4分子式: C10H14N2O6 分子量: 258.23IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dioneSMILES: CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)OInChIKey: UTQUILVPBZEHTK-ZOQUXTDFSA-NInChI: 1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1
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1-甲基肌苷CAS号: 2140-73-0分子式: C11H14N4O5 分子量: 282.25IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-oneSMILES: CN1C=NC2=C(C1=O)N=CN2C3C(C(C(O3)CO)O)OInChIKey: WJNGQIYEQLPJMN-IOSLPCCCSA-NInChI: 1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
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单-(6-氨基-6-去氧)-β-环糊精CAS号: 29390-67-8分子式: C42H71NO34 分子量: 1134IUPAC Name: See moreSMILES: C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)NInChIKey: OZBFLQITCMCIOY-FOUAGVGXSA-NInChI: See more
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单-(6-乙二胺基-6-去氧)-β-环糊精CAS号: 60984-63-6分子式: C44H76N2O34 分子量: 1177.07IUPAC Name: See moreSMILES: C(CNCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)NInChIKey: NVTGXPLADYDNKR-LZITWAFGSA-NInChI: See more
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单-(6-二乙烯三胺-6-去氧)-β-环糊精CAS号: 65294-32-8 Compound CID : 11829257分子式: C46H81N3O34IUPAC Name: See moreSMILES: C(CNCCNCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)NInChIKey: FUVJKMDJYLUFBZ-ITVKMGITSA-NInChI: See more
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琥珀酸美托洛尔CAS号: 98418-47-4分子式: C34H56N2O10 分子量: 652.81IUPAC Name: butanedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-olSMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(CC(=O)O)C(=O)OInChIKey: RGHAZVBIOOEVQX-UHFFFAOYSA-NInChI: 1S/2C15H25NO3.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
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盐酸纳曲吲哚CAS号: 111469-81-9分子式: C26H26N2O3 · HCl 分子量: 450.96IUPAC Name: (1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochlorideSMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6.ClInChIKey: KNJKRQXCFJCQHC-IDRHMUJXSA-NInChI: 1S/C26H26N2O3.ClH/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H/t20-,24+,25+,26-;/m1./s1
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N,N'-双(2,2,6,6-四甲基-4-哌啶基)-N,N'-二醛基己二胺CAS号: 124172-53-8分子式: C26H50N4O2 分子量: 450.7IUPAC Name: N-[6-[formyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamideSMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)CInChIKey: UONLDZHKYCFZRW-UHFFFAOYSA-NInChI: 1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3
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