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小分子和化合物库
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颜料红177分子式: C28H16N2O4 分子量: 444.44IUPAC Name: 1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dioneSMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)C4=C5C(=C(C=C4)N)C(=O)C6=CC=CC=C6C5=OInChIKey: KNMQFBWXSICVQC-UHFFFAOYSA-NInChI: InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2
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亚甲基蓝 三水合物CAS号 : 7220-79-3分子式: C16H18ClN3S·3H2O 分子量: 373.9IUPAC Name: [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;trihydrateSMILES: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.O.O.[Cl-]InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-MInChI: InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
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派洛宁Y (C.I.45005)分子式: C17H19N2OCl 分子量: 302.81IUPAC Name: [6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chlorideSMILES: CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]InChIKey: INCIMLINXXICKS-UHFFFAOYSA-MInChI: InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
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孟加拉玫瑰红分子式: C20H2Cl4I4Na2O5 分子量: 1017.64IUPAC Name: disodium;4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolateSMILES: C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[Na+].[Na+]InChIKey: KCQREHTWEUECQT-UHFFFAOYSA-LInChI: InChI=1S/C20H4Cl4I4O5.2Na/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;;/h1-2,29-30H;;/q;2*+1/p-2
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伊文思蓝分子式: C34H24N6Na4O14S4 分子量: 960.81IUPAC Name: tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonateSMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]InChIKey: ATNOAWAQFYGAOY-UHFFFAOYSA-JInChI: InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
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没食子蓝分子式: C15H13ClN2O5 分子量: 336.73IUPAC Name: 7-(dimethylamino)-4-hydroxy-3-oxophenoxazin-10-ium-1-carboxylic acid;chlorideSMILES: CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O.[Cl-]InChIKey: AQSOTOUQTVJNMY-UHFFFAOYSA-NInChI: InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6,19H,1-2H3,(H,20,21);1H
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苏木精分子式: C16H14O6·xH2O 分子量: 302.28(as Anhydrous)IUPAC Name: (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentolSMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)OInChIKey: WZUVPPKBWHMQCE-XJKSGUPXSA-NInChI: InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
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天青B分子式: C15H16ClN3S 分子量: 305.83IUPAC Name: dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium;chlorideSMILES: CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]InChIKey: DNDJEIWCTMMZBX-UHFFFAOYSA-NInChI: InChI=1S/C15H15N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9H,1-3H3;1H
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孔雀绿草酸盐分子式: C23H25N2·C2HO4·0.5C2H2O4 分子量: 463.5IUPAC Name: [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-hydroxy-2-oxoacetate;oxalic acidSMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])OInChIKey: CNYGFPPAGUCRIC-UHFFFAOYSA-LInChI: InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2
