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小分子和化合物库
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1-(1-氯乙基)-23-二甲苯 （优克那非中间体）CAS号: 60907-88-2分子式: C10H13Cl 分子量: 168.66IUPAC Name: 1-(1-chloroethyl)-2,3-dimethylbenzeneSMILES: CC1=C(C(=CC=C1)C(C)Cl)CInChIKey: QCZFALDMBXRELM-UHFFFAOYSA-NInChI: 1S/C10H13Cl/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6,9H,1-3H3
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2,2-二氟-2-（3-甲氧基苯基）乙酸CAS号: 1027513-99-0分子式: C9H8F2O3 分子量: 202.16IUPAC Name: 2,2-difluoro-2-(3-methoxyphenyl)acetic acidSMILES: COC1=CC=CC(=C1)C(C(=O)O)(F)FInChIKey: CDOYOTAXUDCGFD-UHFFFAOYSA-NInChI: 1S/C9H8F2O3/c1-14-7-4-2-3-6(5-7)9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
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二叔丁氧基二乙酰氧基硅烷CAS号: 13170-23-5分子式: C12H24O6Si 分子量: 292.403IUPAC Name: [acetyloxy-bis[(2-methylpropan-2-yl)oxy]silyl] acetateSMILES: CC(=O)O[Si](OC(=O)C)(OC(C)(C)C)OC(C)(C)CInChIKey: OPARTXXEFXPWJL-UHFFFAOYSA-NInChI: 1S/C12H24O6Si/c1-9(13)15-19(16-10(2)14,17-11(3,4)5)18-12(6,7)8/h1-8H3
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92 （2-（2-乙基苯基）环丙基）甲醇CAS号: 1517037-41-0 Compound CID : 20660184分子式: C12H16O 分子量: 176.12IUPAC Name: [2-(2-ethylphenyl)cyclopropyl]methanolSMILES: CCC1=CC=CC=C1C2CC2COInChIKey: CKGYBHDTLVSYPY-UHFFFAOYSA-NInChI: 1S/C12H16O/c1-2-9-5-3-4-6-11(9)12-7-10(12)8-13/h3-6,10,12-13H,2,7-8H2,1H3
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81114-二十碳三烯酸CAS号: 7324-41-6分子式: C20H34O2 分子量: 306.48IUPAC Name: (8E,11E,14E)-icosa-8,11,14-trienoic acidSMILES: CCCCCC=CCC=CCC=CCCCCCCC(=O)OInChIKey: HOBAELRKJCKHQD-YHTMAJSVSA-NInChI: 1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+
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1-(2-氟苯基)环丙烷甲腈CAS号: 97009-38-6分子式: C10H8FN 分子量: 161.18IUPAC Name: 1-(2-fluorophenyl)cyclopropane-1-carbonitrileSMILES: C1CC1(C#N)C2=CC=CC=C2FInChIKey: RAAFWJWXKWFSJX-UHFFFAOYSA-NInChI: 1S/C10H8FN/c11-9-4-2-1-3-8(9)10(7-12)5-6-10/h1-4H,5-6H2
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1H-咪唑-5-胺盐酸盐CAS号: 1261268-96-5 Compound CID : 149748分子式: C3H6ClN3 分子量: 119.55IUPAC Name: 1H-imidazol-5-amine;hydrochlorideSMILES: C1=C(NC=N1)N.ClInChIKey: MEORCLTVBRRJIK-UHFFFAOYSA-NInChI: 1S/C3H5N3.ClH/c4-3-1-5-2-6-3;/h1-2H,4H2,(H,5,6);1H
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45 2-(4-氰基苯基)-2-甲基丙酸甲酯CAS号: 444807-47-0分子式: C12H13NO2 分子量: 203.09IUPAC Name: methyl 2-(4-cyanophenyl)-2-methylpropanoateSMILES: CC(C)(C1=CC=C(C=C1)C#N)C(=O)OCInChIKey: FFCALCDCZITJBM-UHFFFAOYSA-NInChI: 1S/C12H13NO2/c1-12(2,11(14)15-3)10-6-4-9(8-13)5-7-10/h4-7H,1-3H3
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N-去甲基伊马替尼CAS号: 404844-02-6分子式: C28H29N7O 分子量: 479.58IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: BQQYXPHRXIZMDM-UHFFFAOYSA-NInChI: 1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
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N,N-二甲基-N'N'-二(2-羟丙基)-1,3-丙二胺CAS号: 63469-23-8分子式: C11H26N2O2 分子量: 218.34IUPAC Name: 1-[3-(dimethylamino)propyl-(2-hydroxypropyl)amino]propan-2-olSMILES: CC(CN(CCCN(C)C)CC(C)O)OInChIKey: FFCUXTGIVGMUKC-UHFFFAOYSA-NInChI: 1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3
