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小分子和化合物库
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盐酸阿糖胞苷分子式: C9H13N3O5 · HCl 分子量: 279.68IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochlorideSMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.ClInChIKey: KCURWTAZOZXKSJ-JBMRGDGGSA-NInChI: 1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1
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2 '-脱氧-5-甲基胞苷分子式: C10H15N3O4 分子量: 241.24IUPAC Name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-oneSMILES: CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)OInChIKey: LUCHPKXVUGJYGU-XLPZGREQSA-NInChI: 1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1
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地拉罗司CAS号: 201530-41-8分子式: C21H15N3O4 分子量: 373.36IUPAC Name: 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acidSMILES: C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)OInChIKey: BOFQWVMAQOTZIW-UHFFFAOYSA-NInChI: 1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
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醋酸去氧皮质酮分子式: C23H32O4 分子量: 372.5IUPAC Name: [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateSMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)CInChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-NInChI: 1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
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色甘酸钠CAS号: 15826-37-6 EC号: 239-926-7分子式: C23H14Na2O11 分子量: 512.33IUPAC Name: disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylateSMILES: C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]InChIKey: VLARUOGDXDTHEH-UHFFFAOYSA-LInChI: 1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
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右丙亚胺盐酸盐 (ICRF-187, ADR-529)CAS号: 149003-01-0分子式: C11H16N4O4·HCl 分子量: 304.73IUPAC Name: 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione;hydrochlorideSMILES: CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.ClInChIKey: BIFMNMPSIYHKDN-FJXQXJEOSA-NInChI: 1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1
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达克替尼（PF299804、PF299）CAS号: 1110813-31-4分子式: C24H25ClFN5O2 分子量: 469.94IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamideSMILES: COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-NInChI: 1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
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双氯芬酸二乙胺CAS号: 78213-16-8分子式: C14H11Cl2NO2·C4H11N 分子量: 369.29IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid;N-ethylethanamineSMILES: CCNCC.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClInChIKey: ZQVZPANTCLRASL-UHFFFAOYSA-NInChI: 1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3
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双氯芬酸钾CAS号: 15307-81-0 Compound CID : 23667642分子式: C14H10Cl2KNO2 分子量: 334.24IUPAC Name: potassium;2-[2-(2,6-dichloroanilino)phenyl]acetateSMILES: C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[K+]InChIKey: KXZOIWWTXOCYKR-UHFFFAOYSA-MInChI: 1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
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二乙酰胺三氮脒（DIZE）分子式: C14H15N7.2C4H7NO3 分子量: 515.52IUPAC Name: 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamideSMILES: CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)NInChIKey: OKQSSSVVBOUMNZ-UHFFFAOYSA-NInChI: 1S/C14H15N7.2C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;2*1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2*2H2,1H3,(H,5,6)(H,7,8)
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乳酸依沙吖啶 一水合物分子式: C15H15N3O·C3H6O3·H2O 分子量: 361.39IUPAC Name: 7-ethoxyacridine-3,9-diamine;2-hydroxypropanoic acid;hydrateSMILES: CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O.OInChIKey: NYEPHMYJRNWPLA-UHFFFAOYSA-NInChI: 1S/C15H15N3O.C3H6O3.H2O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6;/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6);1H2
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多西拉敏琥珀酸盐CAS号: 562-10-7分子式: C17H22N2O·C4H6O4 分子量: 388.46IUPAC Name: butanedioic acid;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamineSMILES: CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)OInChIKey: KBAUFVUYFNWQFM-UHFFFAOYSA-NInChI: 1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
