小分子和化合物库
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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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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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Chk2抑制剂CAS号 : 724708-21-8 Compound CID : 135433657分子式: C15H15N5O2 分子量: 295.3IUPAC Name: 5-(2-amino-4-hydroxy-1H-imidazol-5-yl)-3,4-dihydro-2H-azepino[3,4-b]indol-1-oneSMILES: C1CNC(=O)C2=NC3=CC=CC=C3C2=C1C4=C(N=C(N4)N)OInChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-NInChI: InChI=1S/C15H13N5O2/c16-15-19-11(14(22)20-15)8-5-6-17-13(21)12-10(8)7-3-1-2-4-9(7)18-12/h1-4,22H,5-6H2,(H,17,21)(H3,16,19,20)
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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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AZD7762CAS号 : 860352-01-8(DMSO)分子式: C17H19FN4O2S 分子量: 362.42SMILES: NC(=O)NC1=C(SC(=C1)C2=CC(=CC=C2)F)C(=O)NC3CCCNC3
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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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PF-477736CAS号 : 952021-60-2(DMSO)分子式: C22H25N7O2 分子量: 419.48SMILES: C[N]1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)C(N)C5CCCCC5)[NH]2
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TAE684 (NVP-TAE684)CAS号 : 761439-42-3(DMSO)分子式: C30H40ClN7O3S 分子量: 614.2SMILES: COC1=C(NC2=NC=C(Cl)C(=N2)NC3=C(C=CC=C3)[S](=O)(=O)C(C)C)C=CC(=C1)N4CCC(CC4)N5CCN(C)CC5
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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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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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托吡卡胺CAS号 : 1508-75-4(DMSO)分子式: C17H20N2O2 分子量: 284.35SMILES: CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
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