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小分子和化合物库
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7-甲氧基-2,2-二甲基苯CAS号: 17598-02-6分子式: C12H14O2 分子量: 190.2IUPAC Name: 7-methoxy-2,2-dimethylchromeneSMILES: CC1(C=CC2=C(O1)C=C(C=C2)OC)CInChIKey: CPTJXGLQLVPIGP-UHFFFAOYSA-NInChI: 1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
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磺草酮CAS号: 99105-77-8 Compound CID : 91760分子式: C14H13ClO5S 分子量: 328.77IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dioneSMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)ClInChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-NInChI: 1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
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烯效唑CAS号: 83657-22-1分子式: C15H18ClN3O 分子量: 291.78IUPAC Name: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-olSMILES: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)OInChIKey: YNWVFADWVLCOPU-MDWZMJQESA-NInChI: 1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
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盐酸吖啶黄CAS号: 69235-50-3 Compound CID : 53393742分子式: C27H28Cl4N6 分子量: 578.4IUPAC Name: acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;chloride;trihydrochlorideSMILES: C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl.Cl.Cl.[Cl-]InChIKey: VWXAJKFSYJFBIW-UHFFFAOYSA-NInChI: 1S/C14H13N3.C13H11N3.4ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;;;;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;4*1H
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厄达替尼（JNJ-42756493）CAS号: 1346242-81-6 EC号: 807-395-6分子式: C25H30N6O2 分子量: 446.54IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamineSMILES: CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OCInChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-NInChI: 1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
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L-甲硫氨酸-(甲基-¹³C,d₃)CAS号: 73488-65-0分子式: 13CD3SCH2CH2CH(NH2)CO2H 分子量: 153.22IUPAC Name: (2S)-2-amino-4-(trideuterio(113C)methylsulfanyl)butanoic acidSMILES: [2H][13C]([2H])([2H])SCC[C@H](N)C(O)=OInChIKey: FFEARJCKVFRZRR-ZIHWZSJBSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1D3
