小分子和化合物库
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ASC-J9,二甲基姜黄素CAS号: 52328-98-0分子式: C23H24O6 分子量: 396.43IUPAC Name: (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-oneSMILES: COC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)O)OCInChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-NInChI: 1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
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阿法替尼CAS号: 439081-18-2分子式: C24H25ClFN5O3 分子量: 485.94IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-NInChI: 1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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阿塞那平马来酸盐CAS号: 85650-56-2 EC号: 288-064-8分子式: C17H16ClNO ·C4H4O4 分子量: 401.84IUPAC Name: (Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaeneSMILES: CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)OInChIKey: GMDCDXMAFMEDAG-CHHFXETESA-NInChI: 1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
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LY310762,5-HT1拮抗剂CAS号: 192927-92-7分子式: C24H27FN2O2·HCl 分子量: 430.94IUPAC Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one;hydrochlorideSMILES: CC1(C2=CC=CC=C2N(C1=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C.ClInChIKey: BOCLFQZPFYNVFD-UHFFFAOYSA-NInChI: 1S/C24H27FN2O2.ClH/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17;/h3-10,18H,11-16H2,1-2H3;1H
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LDN-57444,可逆的竞争性UCH-L1抑制剂CAS号: 668467-91-2分子式: C17H11Cl3N2O3 分子量: 397.64IUPAC Name: [(Z)-[5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetateSMILES: CC(=O)ON=C1C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=CC(=C3)Cl)ClInChIKey: OPQRFPHLZZPCCH-PGMHBOJBSA-NInChI: 1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3/b21-16-
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2-(2-甲氧基乙氧基)乙胺CAS号: 31576-51-9分子式: C5H13NO2 分子量: 119.16IUPAC Name: 2-(2-methoxyethoxy)ethanamineSMILES: COCCOCCNInChIKey: QWCGXANSAOXRFE-UHFFFAOYSA-NInChI: 1S/C5H13NO2/c1-7-4-5-8-3-2-6/h2-6H2,1H3
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三七皂甙 R1CAS号: 80418-24-2分子式: C47H80O18 分子量: 933.14IUPAC Name: See moreSMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)CInChIKey: LLPWNQMSUYAGQI-OOSPGMBYSA-NInChI: See more
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尼群地平CAS号: 39562-70-4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: 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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