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芦荟大黄素分子式: C15H10O5 分子量: 270.24IUPAC Name: 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dioneSMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COInChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-NInChI: InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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安帕莱克斯CAS号 : 154235-83-3 Compound CID : 148184分子式: C14H15N3O 分子量: 241.29IUPAC Name: piperidin-1-yl(quinoxalin-6-yl)methanoneSMILES: C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-NInChI: InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
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双(2-乙己基)磺基丁二酸钠（AOT）分子式: C20H37NaO7S 分子量: 444.56IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonateSMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]InChIKey: APSBXTVYXVQYAB-UHFFFAOYSA-MInChI: InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
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(+)-假木贼碱盐酸盐CAS号 : 53912-89-3分子式: C10H15ClN2 分子量: 198.69IUPAC Name: 3-[(2S)-piperidin-2-yl]pyridine;hydrochlorideSMILES: C1CCNC(C1)C2=CN=CC=C2.ClInChIKey: VTMZQNZVYCJLGG-PPHPATTJSA-NInChI: InChI=1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./s1
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ASC-J9,二甲基姜黄素CAS号 : 52328-98-0 Compound CID : 6477182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: InChI=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 Compound CID : 10184653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: InChI=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CAS号 : 65576-45-6 Compound CID : 163091分子式: C17H16ClNO 分子量: 285.77IUPAC Name: (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=C24InChIKey: VSWBSWWIRNCQIJ-HUUCEWRRSA-NInChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1
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氨苄青霉素，三水分子式: C16H19N3O4S·3H2O 分子量: 403.45IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrateSMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.OInChIKey: RXDALBZNGVATNY-CWLIKTDRSA-NInChI: InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
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3-甲羟基氮杂环丁烷盐酸盐CAS号 : 928038-44-2 Compound CID : 24801400分子式: C4H10ClNO 分子量: 123.58IUPAC Name: azetidin-3-ylmethanol;hydrochlorideSMILES: C1C(CN1)CO.ClInChIKey: AQUVQGSNKVDBBF-UHFFFAOYSA-NInChI: InChI=1S/C4H9NO.ClH/c6-3-4-1-5-2-4;/h4-6H,1-3H2;1H
