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硝苯地平CAS号 : 21829-25-4(DMSO)分子式: C17H18N2O6 分子量: 346.33SMILES: COC(=O)C1=C(C)NC(=C(C1C2=C(C=CC=C2)[N+]([O-])=O)C(=O)OC)C
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4，4'-二氨基二苯砜（DDS）分子式: C12H12N2O2S 分子量: 248.3IUPAC Name: 4-(4-aminophenyl)sulfonylanilineSMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NInChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-NInChI: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
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甲氧氯普胺分子式: C14H22ClN3O2 分子量: 299.8IUPAC Name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamideSMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)ClInChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-NInChI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-oneCompound CID : 935390分子式: C15H19N3OS 分子量: 289.4IUPAC Name: 3-(2-piperidin-1-ylethyl)-2-sulfanylidene-1H-quinazolin-4-oneSMILES: C1CCN(CC1)CCN2C(=O)C3=CC=CC=C3NC2=SInChIKey: IMZTYDPFGJUJEO-UHFFFAOYSA-NInChI: InChI=1S/C15H19N3OS/c19-14-12-6-2-3-7-13(12)16-15(20)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,20)
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7-FluorotryptamineCAS号 : 191927-74-9 Compound CID : 2769362分子式: C10H11FN2 分子量: 178.21IUPAC Name: 2-(7-fluoro-1H-indol-3-yl)ethanamineSMILES: C1=CC2=C(C(=C1)F)NC=C2CCNInChIKey: QRAWNNQNLQPNIZ-UHFFFAOYSA-NInChI: InChI=1S/C10H11FN2/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9/h1-3,6,13H,4-5,12H2
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2-[[3-[(2-Hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenolCompound CID : 745587分子式: C18H22N2O2 分子量: 298.4IUPAC Name: 2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenolSMILES: C1CN(CN(C1)CC2=CC=CC=C2O)CC3=CC=CC=C3OInChIKey: DTQFEZKWSNPMLU-UHFFFAOYSA-NInChI: InChI=1S/C18H22N2O2/c21-17-8-3-1-6-15(17)12-19-10-5-11-20(14-19)13-16-7-2-4-9-18(16)22/h1-4,6-9,21-22H,5,10-14H2
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甲氧氯普胺分子式: C14H22ClN3O2 分子量: 299.8IUPAC Name: 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamideSMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)ClInChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-NInChI: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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硝苯地平CAS号 : 21829-25-4 Compound CID : 4485分子式: C17H18N2O6 分子量: 346.33IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCInChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-NInChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
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5-(4-苯氧基丁氧基)补骨脂素（PAP-1）CAS号 : 870653-45-5 Compound CID : 11302540分子式: C21H18O5 分子量: 350.36IUPAC Name: 4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-oneSMILES: C1=CC=C(C=C1)OCCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-NInChI: InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
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天然辣椒碱分子式: C18H27NO3 分子量: 305.41IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamideSMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OCInChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-NInChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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天然辣椒碱分子式: C18H27NO3 分子量: 305.41IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamideSMILES: CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OCInChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-NInChI: InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
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