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小分子和化合物库
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绿原酸分子式: C16H18O9 分子量: 354.31IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acidSMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=OInChIKey: CWVRJTMFETXNAD-JUHZACGLSA-NInChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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(S)-AMPACAS号 : 83643-88-3分子式: C7H10N2O4 分子量: 186.17IUPAC Name: (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acidSMILES: CC1=C(C(=O)NO1)CC(C(=O)O)NInChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-NInChI: InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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PonalrestatCAS号 : 72702-95-5 Compound CID : 5278分子式: C17H12BrFN2O3 分子量: 391.2IUPAC Name: 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acidSMILES: C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)OInChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-NInChI: InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
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异甘草素CAS号 : 961-29-5(DMSO)分子式: C15H12O4 分子量: 256.25SMILES: OC1=CC=C(C=C1)\C=C\C(=O)C2=C(O)C=C(O)C=C2
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木犀草素CAS号 : 491-70-3(DMSO)分子式: C15H10O6 分子量: 286.24SMILES: OC1=CC(=C2C(=O)C=C(OC2=C1)C3=CC=C(O)C(=C3)O)O
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舒林酸CAS号 : 38194-50-2(DMSO)分子式: C20H17FO3S 分子量: 356.41SMILES: CC1=C(CC(O)=O)C2=C(C=CC(=C2)F)\C1=C/C3=CC=C(C=C3)[S](C)=O
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AZD1981CAS号 : 802904-66-1 Compound CID : 11292191分子式: C19H17ClN2O3S 分子量: 388.87IUPAC Name: 2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acidSMILES: CC1=C(C2=C(C=CC=C2N1CC(=O)O)NC(=O)C)SC3=CC=C(C=C3)ClInChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-NInChI: InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
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依帕司他CAS号 : 82159-09-9 Compound CID : 1549120分子式: C15H13NO3S2 分子量: 319.4IUPAC Name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acidSMILES: CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)OInChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-NInChI: InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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棉子酚分子式: C30H30O8 分子量: 518.55IUPAC Name: 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehydeSMILES: CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)OInChIKey: QBKSWRVVCFFDOT-UHFFFAOYSA-NInChI: InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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异甘草苷CAS号 : 5041-81-6(DMSO) Compound CID : 5318591分子式: C21H22O9 分子量: 418.39IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-oneSMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)OInChIKey: YNWXJFQOCHMPCK-LXGDFETPSA-NInChI: InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
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TiopinacCAS号 : 61220-69-7 Compound CID : 43585分子式: C16H12O3S 分子量: 284.33IUPAC Name: 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetic acidSMILES: C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)OInChIKey: KLIVRBFRQSOGQI-UHFFFAOYSA-NInChI: InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
