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小分子和化合物库
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木犀草苷分子式: C21H20O11 分子量: 448.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)OInChIKey: PEFNSGRTCBGNAN-QNDFHXLGSA-NInChI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
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木犀草苷分子式: C21H20O11 分子量: 448.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)OInChIKey: PEFNSGRTCBGNAN-QNDFHXLGSA-NInChI: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
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灵芝酸 C2CAS号 : 103773-62-2 Compound CID : 57396771分子式: C30H46O7 分子量: 518.68IUPAC Name: (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acidSMILES: CC1(C)[C@@H](O)CC[C@]2(C)C3=C([C@@]4([C@@H](O)C[C@@H]([C@]4(CC3=O)C)[C@H](C)CC(C[C@@H](C)C(O)=O)=O)C)[C@@H](O)C[C@@]12[H]InChIKey: RERVSJVGWKIGTJ-RQLZKMEDSA-NInChI: InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1
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CAY10500CAS号 : 869998-49-2 Compound CID : 5327044分子式: C32H32F3N3O2 分子量: 547.6IUPAC Name: 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]methyl]chromen-4-oneSMILES: CC1=CC2=C(C=C1C)OC=C(C2=O)CN(C)CCN(C)CC3=CN(C4=CC=CC=C43)C5=CC=CC(=C5)C(F)(F)FInChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-NInChI: InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3
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Doramapimod (BIRB 796)CAS号 : 285983-48-4(DMSO)分子式: C31H37N5O3 分子量: 527.66SMILES: CC1=CC=C(C=C1)[N]2N=C(C=C2NC(=O)NC3=CC=C(OCCN4CCOCC4)C5=C3C=CC=C5)C(C)(C)C
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PH-797804CAS号 : 586379-66-0(DMSO)分子式: C22H19BrF2N2O3 分子量: 477.3SMILES: CNC(=O)C1=CC(=C(C)C=C1)N2C(=CC(=C(Br)C2=O)OCC3=CC=C(F)C=C3F)C
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SB202190 (FHPI)CAS号 : 152121-30-7(DMSO)分子式: C20H14N3OF 分子量: 331.34SMILES: OC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=NC=C3)C4=CC=C(F)C=C4
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SB 203580（DMSO溶液）CAS号 : 152121-47-6(DMSO)分子式: C21H16FN3OS 分子量: 377.43SMILES: C[S](=O)C1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=NC=C3)C4=CC=C(F)C=C4
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TAK-715CAS号 : 303162-79-0(DMSO)分子式: C24H21N3OS 分子量: 399.51SMILES: CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC(=C4)C
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VX-702CAS号 : 745833-23-2(DMSO)分子式: C19H12F4N4O2 分子量: 404.3SMILES: NC(=O)N(C1=NC(=C(C=C1)C(N)=O)C2=C(F)C=C(F)C=C2)C3=C(F)C=CC=C3F
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咯利普兰CAS号 : 61413-54-5(DMSO)分子式: C16H21NO3 分子量: 275.34SMILES: COC1=C(OC2CCCC2)C=C(C=C1)C3CNC(=O)C3
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UCB-9260CAS号 : 1515888-53-5 Compound CID : 72700327分子式: C26H25N5O 分子量: 423.51IUPAC Name: [1-[(2,5-dimethylphenyl)methyl]-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]-pyridin-4-ylmethanolSMILES: CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C4=CN(N=C4)C)N=C2C(C5=CC=NC=C5)OInChIKey: RZGFWGNCSYUEPR-UHFFFAOYSA-NInChI: InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3
