小分子和化合物库
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NNC 55-0396二盐酸盐CAS号 : 357400-13-6 Compound CID : 22084904分子式: C30H40Cl2FN3O2 分子量: 564.6IUPAC Name: [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate;dihydrochlorideSMILES: CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F.Cl.ClInChIKey: BCCQNBXHUMKLFW-HNQRYHMESA-NInChI: InChI=1S/C30H38FN3O2.2ClH/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27;;/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33);2*1H/t28-,30-;;/m0../s1
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PD 173212,N型电压依赖性Ca 2+通道阻滞剂CAS号 : 217171-01-2 Compound CID : 9916734分子式: C38H53N3O3 分子量: 599.85IUPAC Name: (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamideSMILES: CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)CInChIKey: GCDHMGROXQUFNR-HEVIKAOCSA-NInChI: InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
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西尼地平CAS号 : 132203-70-4(DMSO)分子式: C27H28N2O7 分子量: 492.52SMILES: COCCOC(=O)C1=C(C)NC(=C(C1C2=CC(=CC=C2)[N+]([O-])=O)C(=O)OC\C=C\C3=CC=CC=C3)C
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Cav 2.2阻断剂1CAS号 : 1567335-29-8 Compound CID : 73292924分子式: C25H29ClN2O2 分子量: 424.96IUPAC Name: 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazoleSMILES: CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)CInChIKey: LDURKOGJFOYENC-UHFFFAOYSA-NInChI: InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
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GV-58CAS号 : 1402821-41-3 Compound CID : 71463101分子式: C18H26N6OS 分子量: 374.5IUPAC Name: (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-olSMILES: CCCN1C=NC2=C(N=C(N=C21)NC(CC)CO)NCC3=CC=C(S3)CInChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-NInChI: InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
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Cav 2.2阻断剂1CAS号 : 1567335-29-8 Compound CID : 73292924分子式: C25H29ClN2O2 分子量: 424.96IUPAC Name: 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazoleSMILES: CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)CInChIKey: LDURKOGJFOYENC-UHFFFAOYSA-NInChI: InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
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GV-58CAS号 : 1402821-41-3(DMSO) Compound CID : 71463101分子式: C18H26N6OS 分子量: 374.5IUPAC Name: (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-olSMILES: CCCN1C=NC2=C(N=C(N=C21)NC(CC)CO)NCC3=CC=C(S3)CInChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-NInChI: InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
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1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-methylpiperidineCAS号 : 443668-51-7 Compound CID : 846306分子式: C13H18BrNO3S 分子量: 348.26IUPAC Name: 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperidineSMILES: CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OC)BrInChIKey: WUFYBGATQFSDDE-UHFFFAOYSA-NInChI: InChI=1S/C13H18BrNO3S/c1-10-5-7-15(8-6-10)19(16,17)11-3-4-13(18-2)12(14)9-11/h3-4,9-10H,5-8H2,1-2H3
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1-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolineCompound CID : 778296分子式: C17H19NO4S 分子量: 333.4IUPAC Name: 1-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolineSMILES: COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCC3=CC=CC=C32InChIKey: WFUWHYHLVVRLEJ-UHFFFAOYSA-NInChI: InChI=1S/C17H19NO4S/c1-21-14-9-10-16(22-2)17(12-14)23(19,20)18-11-5-7-13-6-3-4-8-15(13)18/h3-4,6,8-10,12H,5,7,11H2,1-2H3
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1-(2,4-Dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazineCAS号 : 692762-00-8 Compound CID : 701237分子式: C17H27N3O2S 分子量: 337.5IUPAC Name: 1-(2,4-dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazineSMILES: CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)N3CCCCC3)CInChIKey: WPBRWZIGDANJAJ-UHFFFAOYSA-NInChI: InChI=1S/C17H27N3O2S/c1-15-6-7-17(16(2)14-15)18-10-12-20(13-11-18)23(21,22)19-8-4-3-5-9-19/h6-7,14H,3-5,8-13H2,1-2H3
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1-(2-Methoxy-4-methylphenyl)sulfonylazepaneCAS号 : 333746-11-5 Compound CID : 567073分子式: C14H21NO3S 分子量: 283.39IUPAC Name: 1-(2-methoxy-4-methylphenyl)sulfonylazepaneSMILES: CC1=CC(=C(C=C1)S(=O)(=O)N2CCCCCC2)OCInChIKey: OSMYTXDDDRZWAT-UHFFFAOYSA-NInChI: InChI=1S/C14H21NO3S/c1-12-7-8-14(13(11-12)18-2)19(16,17)15-9-5-3-4-6-10-15/h7-8,11H,3-6,9-10H2,1-2H3
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1-(4-Chloro-3-methoxyphenyl)sulfonylazepaneCAS号 : 409357-20-6 Compound CID : 566595分子式: C13H18ClNO3S 分子量: 303.81IUPAC Name: 1-(4-chloro-3-methoxyphenyl)sulfonylazepaneSMILES: COC1=C(C=CC(=C1)S(=O)(=O)N2CCCCCC2)ClInChIKey: VFGFTDOTXGPWKW-UHFFFAOYSA-NInChI: InChI=1S/C13H18ClNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
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