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小分子和化合物库
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TC-G 1004CAS号 : 1061747-72-5 Compound CID : 25074316分子式: C22H27N7O2 分子量: 421.5IUPAC Name: N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(4-methoxypiperidin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamideSMILES: CC1=CC(=NN1C2=NC(=CC(=N2)NC(=O)C)C3=NC(=CC=C3)N4CCC(CC4)OC)CInChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-NInChI: InChI=1S/C22H27N7O2/c1-14-12-15(2)29(27-14)22-25-19(13-20(26-22)23-16(3)30)18-6-5-7-21(24-18)28-10-8-17(31-4)9-11-28/h5-7,12-13,17H,8-11H2,1-4H3,(H,23,25,26,30)
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LUF 5834,腺苷A2A和A2B受体部分激动剂CAS号 : 333962-91-7 Compound CID : 135543624分子式: C17H12N6OS 分子量: 348.38IUPAC Name: 2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrileSMILES: C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)OInChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-NInChI: InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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（±）-5'-氯-5'-脱氧-ENBACAS号 : 103626-26-2 Compound CID : 42636897分子式: C17H22ClN5O3 分子量: 379.84IUPAC Name: (2R,3R,4S,5S)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diolSMILES: C1CC2CC1CC2NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CCl)O)OInChIKey: PVJGDYDNVNCGBT-STHLEMNDSA-NInChI: InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8?,9?,10?,11-,13-,14-,17-/m1/s1
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7-氯-4-羟基-2-苯基-1,8-萘啶CAS号 : 286411-09-4 Compound CID : 6105572分子式: C14H9N2OCl 分子量: 256.69IUPAC Name: 7-chloro-2-phenyl-1H-1,8-naphthyridin-4-oneSMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)N=C(C=C3)ClInChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-NInChI: InChI=1S/C14H9ClN2O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
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N6-（2-苯乙基）腺苷CAS号 : 20125-39-7 Compound CID : 9929340分子式: C18H21N5O4 分子量: 371.39IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diolSMILES: C1=CC=C(C=C1)CCNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)OInChIKey: LGZYEDZSPHLISU-SCFUHWHPSA-NInChI: InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
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伊曲茶碱CAS号 : 155270-99-8(DMSO)分子式: C20H24N4O4 分子量: 384.43SMILES: CCN1C(=O)N(CC)C2=C([N](C)C(=N2)\C=C\C3=CC=C(OC)C(=C3)OC)C1=O
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5'-乙基羧酰胺基腺苷CAS号 : 35920-39-9 Compound CID : 448222分子式: C12H16N6O4 分子量: 308.3IUPAC Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamideSMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OInChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-NInChI: InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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桑黄素CAS号 : 480-16-0(DMSO) Compound CID : 5281670分子式: C15H10O7 分子量: 302.24IUPAC Name: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-oneSMILES: C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OInChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-NInChI: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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2-Amino-4,6-diphenylpyridine-3-carbonitrile分子式: C18H13N3 分子量: 271.3IUPAC Name: 2-amino-4,6-diphenylpyridine-3-carbonitrileSMILES: C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)N)C3=CC=CC=C3InChIKey: YFQVSTNNJZZYLY-UHFFFAOYSA-NInChI: InChI=1S/C18H13N3/c19-12-16-15(13-7-3-1-4-8-13)11-17(21-18(16)20)14-9-5-2-6-10-14/h1-11H,(H2,20,21)
