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小分子和化合物库
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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: InChI=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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槲皮素 3-β-D-葡萄糖甙分子式: C21H20O12 分子量: 464.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OInChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-NInChI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
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银锻苷CAS号 : 20316-62-5 Compound CID : 5320686分子式: C30H26O13 分子量: 594.52IUPAC Name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoateSMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)OInChIKey: DVGGLGXQSFURLP-VWMSDXGPSA-NInChI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/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: InChI=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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LY 225910,CCK2受体拮抗剂CAS号 : 133040-77-4 Compound CID : 4355450分子式: C27H24BrN3O2 分子量: 502.40IUPAC Name: 2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-propan-2-yloxyphenyl)quinazolin-4-oneSMILES: CC(C)OC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)BrInChIKey: KUECXUACQOYKNB-UHFFFAOYSA-NInChI: InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
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STX64CAS号 : 288628-05-7 Compound CID : 5287541分子式: C14H15NO5S 分子量: 309.34IUPAC Name: (6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamateSMILES: C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)NInChIKey: DSLPMJSGSBLWRE-UHFFFAOYSA-NInChI: InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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1-萘乙酰精胺CAS号 : 122306-11-0分子式: C22H34N4O 分子量: 370.53IUPAC Name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-naphthalen-1-ylacetamideSMILES: C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCNInChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-NInChI: InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)
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Furosemide (NSC 269420)CAS号 : 54-31-9(DMSO)分子式: C12H11ClN2O5S 分子量: 330.74SMILES: N[S](=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O
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MetolazoneCAS号 : 17560-51-9(DMSO)分子式: C16H16ClN3O3S 分子量: 365.83SMILES: CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)[S](N)(=O)=O)Cl
