小分子和化合物库
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西洛多辛CAS号 : 160970-54-7 Compound CID : 5312125分子式: C25H32F3N3O4 分子量: 495.53IUPAC Name: 1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamideSMILES: NC(C1=CC(C[C@@H](C)NCCOC2=C(OCC(F)(F)F)C=CC=C2)=CC3=C1N(CCCO)CC3)=OInChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-NInChI: InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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BMY 7378 二盐酸盐CAS号 : 21102-95-4 Compound CID : 210172分子式: C22H31N3O3·2HCl 分子量: 458.42IUPAC Name: 8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochlorideSMILES: COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O.Cl.ClInChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-NInChI: InChI=1S/C22H31N3O3.2ClH/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22;;/h2-3,6-7H,4-5,8-17H2,1H3;2*1H
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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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N-去甲基洛哌丁胺CAS号 : 66164-07-6 Compound CID : 9805944分子式: C28H31ClN2O2 分子量: 463.01IUPAC Name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamideSMILES: CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-NInChI: InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
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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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BMY 7378 dihydrochlorideCAS号 : 21102-95-4(DMSO)分子式: C22H31N3O3·2HCl 分子量: 458.42SMILES: Cl.Cl.COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O
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SilodosinCAS号 : 160970-54-7(DMSO)分子式: C25H32F3N3O4 分子量: 495.53SMILES: CC(CC1=CC2=C(N(CCCO)CC2)C(=C1)C(N)=O)NCCOC3=CC=CC=C3OCC(F)(F)F
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利哌酮CAS号 : 106266-06-2(DMSO)分子式: C23H27FN4O2 分子量: 410.48SMILES: CC1=C(CCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)C(=O)N5CCCCC5=N1
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奥氮平CAS号 : 132539-06-1(DMSO)分子式: C17H20N4S 分子量: 312.43975SMILES: CN1CCN(CC1)C2=NC3=C(NC4=C2C=C(C)S4)C=CC=C3
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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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