小分子和化合物库
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MF63,mPGES-1抑制剂CAS号 : 892549-43-8 Compound CID : 16070041分子式: C23H11ClN4 分子量: 378.81IUPAC Name: 2-(6-chloro-3H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrileSMILES: C1=CC=C2C(=C1)C3=C(C=CC(=C3)Cl)C4=C2N=C(N4)C5=C(C=CC=C5C#N)C#NInChIKey: BVFLHOOKHPFDCT-UHFFFAOYSA-NInChI: InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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N-去甲基氯氮平分子式: C17H17ClN4 分子量: 312.8IUPAC Name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepineSMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-NInChI: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
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茶苯海明分子式: C17H21NO · C7H7ClN4O2 分子量: 469.96IUPAC Name: 2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2InChIKey: NFLLKCVHYJRNRH-UHFFFAOYSA-NInChI: InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
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利克飞龙CAS号 : 156897-06-2 Compound CID : 133021分子式: C23H22ClNO2 分子量: 379.88IUPAC Name: 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acidSMILES: CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)CInChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-NInChI: InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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L-莨菪碱分子式: C17H23NO3 分子量: 289.37IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoateSMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-NInChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
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D,L-三苯甲基盐酸盐CAS号 : 58947-95-8 Compound CID : 66007分子式: C20H32ClNO 分子量: 337.93IUPAC Name: 1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochlorideSMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O.ClInChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-NInChI: InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H
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OxybutyninCAS号 : 5633-20-5(DMSO)分子式: C22H31NO3 分子量: 357.49SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C2=CC=CC=C2
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Zileuton (A-64077)CAS号 : 111406-87-2(DMSO)分子式: C11H12N2O2S 分子量: 236.29SMILES: CC(N(O)C(N)=O)C1=CC2=CC=CC=C2S1
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东莨菪碱氢溴酸盐CAS号 : 114-49-8(DMSO)分子式: C17H21NO4·HBr 分子量: 384.26SMILES: Br.CN1C2CC(CC1C3OC23)OC(=O)C(CO)C4=CC=CC=C4
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塞来昔布CAS号 : 169590-42-5(DMSO)分子式: C17H14F3N3O2S 分子量: 381.37SMILES: CC1=CC=C(C=C1)C2=CC(=N[N]2C3=CC=C(C=C3)[S](N)(=O)=O)C(F)(F)F
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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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姜黄素CAS号 : 458-37-7(DMSO)分子式: C21H20O6 分子量: 368.38SMILES: COC1=CC(=CC=C1O)/C=C/C(O)=C/C(=O)/C=C/C2=CC(=C(O)C=C2)OC
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