小分子和化合物库
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尼群地平CAS号 : 39562-70-4 Compound CID : 4507分子式: C18H20N2O6 分子量: 360.36IUPAC Name: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CInChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-NInChI: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
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顺-5-降冰片烯-外型-2,3-二甲酸酐分子式: C9H8O3 分子量: 164.16IUPAC Name: (1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dioneSMILES: C1C2C=CC1C3C2C(=O)OC3=OInChIKey: KNDQHSIWLOJIGP-RNGGSSJXSA-NInChI: InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7-
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氯化血红素CAS号 : 16009-13-5 Compound CID : 455658分子式: C34H32ClN4O4Fe 分子量: 651.96IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chlorideSMILES: CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]InChIKey: BTIJJDXEELBZFS-UHFFFAOYSA-KInChI: InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3
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六氢吡咯并[1,2-A]吡嗪-1,4-二酮CAS号 : 19179-12-5 Compound CID : 193540分子式: C7H10N2O2 分子量: 154.17IUPAC Name: 2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dioneSMILES: C1CC2C(=O)NCC(=O)N2C1InChIKey: OWOHLURDBZHNGG-UHFFFAOYSA-NInChI: InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)
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阿美替尼(HS-10296)CAS号 : 1899921-05-1 Compound CID : 121280087分子式: C30H35N7O2 分子量: 525.64IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamideSMILES: CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OCInChIKey: DOEOECWDNSEFDN-UHFFFAOYSA-NInChI: InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)
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阿糖胞苷-5'-三磷酸钠盐 (Ara-CTP trisodium) (水溶液)CAS号 : 13191-15-6(free acid)分子式: C9H16N3O14P3(free acid) 分子量: 483.16(free acid)
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XTP三乙胺盐(水溶液)分子式: C10H15N4O15P3 (free acid) 分子量: 524.17 g/mol (free acid)IUPAC Name: [[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateSMILES: C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=OInChIKey: CAEFEWVYEZABLA-UUOKFMHZSA-NInChI: InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
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TC 14012,拟肽CXCR4拮抗剂CAS号 : 368874-34-4(free base)分子式: C90H140N34O19S2 • C2HF3O2 分子量: 2066.43(free base)
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Prodigiosin,凋亡因子分子式: C20H25N3O 分子量: 323.43IUPAC Name: (2Z)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrroleSMILES: CCCCCC1=C(NC(=C1)C=C2C(=CC(=N2)C3=CC=CN3)OC)CInChIKey: SHUNBVWMKSXXOM-UNOMPAQXSA-NInChI: InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12-
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