小分子和化合物库
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芹菜素分子式: C15H10O5 分子量: 270.24IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OInChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-NInChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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木兰脂素CAS号 : 31008-18-1 Compound CID : 169234分子式: C23H28O7 分子量: 416.46IUPAC Name: (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furanSMILES: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OCInChIKey: MFIHSKBTNZNJIK-RZTYQLBFSA-NInChI: InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
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INCB024360 类似物CAS号 : 914471-09-3 Compound CID : 135424953分子式: C9H7ClFN5O2 分子量: 271.64IUPAC Name: 4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamideSMILES: C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Cl)FInChIKey: HGXSLPIXNPASGZ-UHFFFAOYSA-NInChI: InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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溴化十烃季胺分子式: C16H38Br2N2 分子量: 418.3IUPAC Name: trimethyl-[10-(trimethylazaniumyl)decyl]azanium;dibromideSMILES: C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-LInChI: InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
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芦丁分子式: C27H30O16 分子量: 610.52IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneSMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)OInChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-NInChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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IDO-IN-1CAS号 : 914638-30-5 Compound CID : 135741412分子式: C9H7BrFN5O2 分子量: 316.087IUPAC Name: 4-amino-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamideSMILES: C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Br)FInChIKey: ORHZJUSHZUCMKR-UHFFFAOYSA-NInChI: InChI=1S/C9H7BrFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
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Necrostatin-1,N-去甲基硫代乙内酰脲类似物CAS号 : 64419-92-7 Compound CID : 5371761分子式: C12H11N3OS 分子量: 245.3IUPAC Name: 5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-oneSMILES: C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)N3InChIKey: MPLRRPKKFHUEEL-UHFFFAOYSA-NInChI: InChI=1S/C12H11N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)
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Territrem B,抑制剂CAS号 : 70407-20-4 Compound CID : 114734分子式: C29H34O9 分子量: 526.57IUPAC Name: (1S,2S,7R,10R)-1,7-dihydroxy-2,6,6,10-tetramethyl-14-(3,4,5-trimethoxyphenyl)-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dioneSMILES: CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)C)O)C)CInChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-NInChI: InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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6-氟-2-甲基-1-茚酮CAS号 : 37794-19-7 Compound CID : 11446522分子式: C10H9FO 分子量: 164.18IUPAC Name: 6-fluoro-2-methyl-2,3-dihydroinden-1-oneSMILES: CC1CC2=C(C1=O)C=C(C=C2)FInChIKey: BABIQLUCYVRCIX-UHFFFAOYSA-NInChI: InChI=1S/C10H9FO/c1-6-4-7-2-3-8(11)5-9(7)10(6)12/h2-3,5-6H,4H2,1H3
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