小分子和化合物库
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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: InChI=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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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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茶苯海明分子式: C17H21NO · C7H7ClN4O2 分子量: 469.96IUPAC Name: 2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2InChIKey: NFLLKCVHYJRNRH-UHFFFAOYSA-NInChI: InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
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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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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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WQ 1,σ1受体拮抗剂CAS号 : 1204401-49-9 Compound CID : 45487212分子式: C21H23N0S 分子量: 337.48IUPAC Name: 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-oneSMILES: C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4InChIKey: XWMHOCDNGHEUMF-UHFFFAOYSA-NInChI: InChI=1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2
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NE 100 盐酸盐CAS号 : 149409-57-4 Compound CID : 9952420分子式: C23H33NO2•HCl 分子量: 391.97IUPAC Name: N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochlorideSMILES: CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.ClInChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-NInChI: InChI=1S/C23H33NO2.ClH/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20;/h6-12,19H,4-5,13-18H2,1-3H3;1H
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