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小分子和化合物库
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(±)-Vesamicol hydrochlorideCAS号: 120447-62-3分子式: C17H25NO·HCl 分子量: 295.85IUPAC Name: 2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol;hydrochlorideSMILES: C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O.ClInChIKey: XJNUHVMJVWOYCW-UHFFFAOYSA-NInChI: 1S/C17H25NO.ClH/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14;/h1-3,6-7,15-17,19H,4-5,8-13H2;1H
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(-)-U-50488 HCl,κ激动剂CAS号: 114528-79-9 Compound CID : 9931141分子式: C19H26Cl2N2O · HCl · xH2O 分子量: 405.79 (anhydrous basis)IUPAC Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochlorideSMILES: CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.ClInChIKey: KGMMGVIYOHGOKQ-APTPAJQOSA-NInChI: 1S/C19H26Cl2N2O.ClH/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1H/t17-,18-;/m0./s1
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UBP1112,III组mGlu拮抗剂CAS号: 339526-74-8 Compound CID : 5022489分子式: C10H14NO5P 分子量: 259.2IUPAC Name: 2-amino-2-(3-methyl-4-phosphonophenyl)propanoic acidSMILES: CC1=C(C=CC(=C1)C(C)(C(=O)O)N)P(=O)(O)OInChIKey: LLEOLNUKLKCAFG-UHFFFAOYSA-NInChI: 1S/C10H14NO5P/c1-6-5-7(10(2,11)9(12)13)3-4-8(6)17(14,15)16/h3-5H,11H2,1-2H3,(H,12,13)(H2,14,15,16)
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(±)-反式-ACPDCAS号: 67684-64-4分子式: C7H11NO4 分子量: 173.17IUPAC Name: (1R,3S)-1-aminocyclopentane-1,3-dicarboxylic acidSMILES: C1CC(CC1C(=O)O)(C(=O)O)NInChIKey: YFYNOWXBIBKGHB-MHTLYPKNSA-NInChI: 1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m0/s1
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TRAM 39,KCa3.1（IK）阻滞剂CAS号: 197525-99-8 Compound CID : 9861261分子式: C20H14ClN 分子量: 303.78IUPAC Name: 2-(2-chlorophenyl)-2,2-diphenylacetonitrileSMILES: C1=CC=C(C=C1)C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3ClInChIKey: JHNRTPKGSCVKKC-UHFFFAOYSA-NInChI: 1S/C20H14ClN/c21-19-14-8-7-13-18(19)20(15-22,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H
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TC-S 7009,HIF-2α抑制剂CAS号: 1422955-31-4 Compound CID : 70697712分子式: C12H6ClFN4O3 分子量: 308.65IUPAC Name: N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amineSMILES: C1=CC2=NON=C2C(=C1NC3=CC(=CC(=C3)Cl)F)[N+](=O)[O-]InChIKey: CDQUJZKBRAFWNG-UHFFFAOYSA-NInChI: 1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
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TC-N 1752, Nav 通道阻滞剂CAS号: 1211866-85-1 Compound CID : 53361524分子式: C25H27F3N6O3 分子量: 516.52IUPAC Name: N-[2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamideSMILES: CC1=C(C=CC=C1NC(=O)C)NC2=NC(=NC=N2)N3CCC(CC3)OCC4=CC=C(C=C4)OC(F)(F)FInChIKey: QLKAFHZJICDACE-UHFFFAOYSA-NInChI: 1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
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TC-I 2000,TRPM8阻滞剂CAS号: 1159996-20-9 Compound CID : 57326210分子式: C23H18F4N2O 分子量: 414.4IUPAC Name: N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamideSMILES: C1CN(C(C2=CC=CC=C21)C3=CC=C(C=C3)C(F)(F)F)C(=O)NC4=CC=C(C=C4)FInChIKey: ADCDUDFEGFKKQH-UHFFFAOYSA-NInChI: 1S/C23H18F4N2O/c24-18-9-11-19(12-10-18)28-22(30)29-14-13-15-3-1-2-4-20(15)21(29)16-5-7-17(8-6-16)23(25,26)27/h1-12,21H,13-14H2,(H,28,30)
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TB 21007,α5-GABAA反向激动剂CAS号: 207306-50-1 Compound CID : 6918633分子式: C15H17NO2S3 分子量: 339.5IUPAC Name: 3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-oneSMILES: CC1(CC2=C(SC(=C2C(=O)C1)SCCO)C3=NC=CS3)CInChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-NInChI: 1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3
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TAS 301,平滑肌细胞迁移和增殖的抑制剂CAS号: 193620-69-8 Compound CID : 9885087分子式: C23H19NO3 分子量: 357.4IUPAC Name: 3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-oneSMILES: COC1=CC=C(C=C1)C(=C2C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OCInChIKey: KUEYYIJXBRWZIB-UHFFFAOYSA-NInChI: 1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25)
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Talopram hydrochloride,去甲肾上腺素转运蛋白抑制剂分子式: C20H25NO.HCl 分子量: 331.88IUPAC Name: 3-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)-N-methylpropan-1-amine;hydrochlorideSMILES: CC1(C2=CC=CC=C2C(O1)(CCCNC)C3=CC=CC=C3)C.ClInChIKey: JZXJIRQPHHWYGC-UHFFFAOYSA-NInChI: 1S/C20H25NO.ClH/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16;/h4-8,10-13,21H,9,14-15H2,1-3H3;1H
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T 5601640,LIMK2抑制剂CAS号: 924473-59-6 Compound CID : 9438169分子式: C19H14F3N3O3 分子量: 389.33IUPAC Name: 3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamideSMILES: CC1=NOC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC(=C3)C(F)(F)FInChIKey: XVOKFRPKSAWELK-UHFFFAOYSA-NInChI: 1S/C19H14F3N3O3/c1-11-8-16(28-25-11)18(27)24-14-6-2-4-12(9-14)17(26)23-15-7-3-5-13(10-15)19(20,21)22/h2-10H,1H3,(H,23,26)(H,24,27)
