小分子和化合物库
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NS 5806,KV4.3通道激活器CAS号: 426834-69-7分子式: C16H8Br2F6N6O 分子量: 574.07IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]ureaSMILES: C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=C(C=C2Br)Br)C3=NNN=N3)C(F)(F)FInChIKey: UZWJWROOLOOCPQ-UHFFFAOYSA-NInChI: 1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)
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NPS ALX 化合物 4a 二盐酸盐CAS号: 1781934-44-8 Compound CID : 56972226分子式: C25H25N3O2S•2HCl 分子量: 504.47IUPAC Name: 2-(1-naphthalen-1-ylsulfonylindol-6-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochlorideSMILES: C1CC2CN(CCN2C1)C3=CC4=C(C=C3)C=CN4S(=O)(=O)C5=CC=CC6=CC=CC=C65.Cl.ClInChIKey: XQQYORJJFZQWNA-UHFFFAOYSA-NInChI: 1S/C25H25N3O2S.2ClH/c29-31(30,25-9-3-6-19-5-1-2-8-23(19)25)28-14-12-20-10-11-21(17-24(20)28)27-16-15-26-13-4-7-22(26)18-27;;/h1-3,5-6,8-12,14,17,22H,4,7,13,15-16,18H2;2*1H
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NPEC 笼状多巴胺CAS号: 1257326-23-0分子式: C17H18N2O6 分子量: 346.33IUPAC Name: 1-(2-nitrophenyl)ethyl N-[2-(3,4-dihydroxyphenyl)ethyl]carbamateSMILES: CC(C1=CC=CC=C1[N+](=O)[O-])OC(=O)NCCC2=CC(=C(C=C2)O)OInChIKey: PDNNZLULXSQJGZ-UHFFFAOYSA-NInChI: 1S/C17H18N2O6/c1-11(13-4-2-3-5-14(13)19(23)24)25-17(22)18-9-8-12-6-7-15(20)16(21)10-12/h2-7,10-11,20-21H,8-9H2,1H3,(H,18,22)
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NCS-382,γ-羟基丁酸的拮抗剂CAS号: 520505-01-5分子式: C13H14O3 分子量: 218.25IUPAC Name: (2E)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acidSMILES: C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)OInChIKey: UADPGHINQMWEAG-CSKARUKUSA-NInChI: 1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+
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盐酸纳美芬CAS号: 58895-64-0 Compound CID : 5388881分子式: C21H25NO3•HCl 分子量: 375.89IUPAC Name: (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochlorideSMILES: C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O.ClInChIKey: GYWMRGWFQPSQLK-OPHZJPRHSA-NInChI: 1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1
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MRS 4062 三乙基铵盐CAS号: 1309871-50-8 Compound CID : 90488925分子式: C₁₈H₂₆N₃O₁₅P₃.₄(C₂H₅)₃N 分子量: 1022.09SMILES: O[C@@H]1[C@@H](COP(OP(OP([O-])([O-])=O)([O-])=O)([O-])=O)O[C@@H](N3C(N/C(C=C3)=N\\OCCCC2=CC=CC=C2)=O)[C@@H]1O.CC[N+](CC)([H])CC.CC[N+](CC)([H])CC.CC[N+](CC)([H])CC.CC[N+](CC)([H])CCInChIKey: ZCDZFMKRHPANNI-IHQKQWLFSA-N
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8-M-PDOT,褪黑激素激动剂CAS号: 134865-70-6分子式: C14H19NO2 分子量: 233.31IUPAC Name: N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamideSMILES: CCC(=O)NC1CCC2=C(C1)C(=CC=C2)OCInChIKey: RVIGBTUDFAGRTQ-UHFFFAOYSA-NInChI: 1S/C14H19NO2/c1-3-14(16)15-11-8-7-10-5-4-6-13(17-2)12(10)9-11/h4-6,11H,3,7-9H2,1-2H3,(H,15,16)
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MNI-笼状NMDACAS号: 1227675-52-6 Compound CID : 57369294分子式: C14H17N3O6 分子量: 323.3IUPAC Name: (2R)-4-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-2-(methylamino)-4-oxobutanoic acidSMILES: CNC(CC(=O)N1CCC2=C(C=CC(=C21)[N+](=O)[O-])OC)C(=O)OInChIKey: MUCRWOILMOHLGD-SECBINFHSA-NInChI: 1S/C14H17N3O6/c1-15-9(14(19)20)7-12(18)16-6-5-8-11(23-2)4-3-10(13(8)16)17(21)22/h3-4,9,15H,5-7H2,1-2H3,(H,19,20)/t9-/m1/s1
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ML 218 盐酸盐CAS号: 2319922-08-0 Compound CID : 90488946分子式: C19H26Cl2N2O.HCl 分子量: 405.79IUPAC Name: 3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide;hydrochlorideSMILES: CC(C)(C)CCN1CC2C(C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl.ClInChIKey: IDCVEUISZZKMKJ-ZXVFAPHLSA-NInChI: 1S/C19H26Cl2N2O.ClH/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12;/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24);1H/t15?,16-,17+;
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ML 10302 盐酸盐CAS号: 186826-17-5分子式: C15H21ClN2O3.HCl 分子量: 349.25IUPAC Name: 2-piperidin-1-ylethyl 4-amino-5-chloro-2-methoxybenzoate;hydrochlorideSMILES: COC1=CC(=C(C=C1C(=O)OCCN2CCCCC2)Cl)N.ClInChIKey: HBLRTSYSGOFQCK-UHFFFAOYSA-NInChI: 1S/C15H21ClN2O3.ClH/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18;/h9-10H,2-8,17H2,1H3;1H
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ML 311,抑制Mcl-1-BIM相互作用CAS号: 315698-17-0分子式: C23H24F3N3O 分子量: 415.45IUPAC Name: 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-olSMILES: CCN1CCN(CC1)C(C2=CC=C(C=C2)C(F)(F)F)C3=C(C4=C(C=CC=N4)C=C3)OInChIKey: NGAPBLRRJSKIRT-UHFFFAOYSA-NInChI: 1S/C23H24F3N3O/c1-2-28-12-14-29(15-13-28)21(17-5-8-18(9-6-17)23(24,25)26)19-10-7-16-4-3-11-27-20(16)22(19)30/h3-11,21,30H,2,12-15H2,1H3
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MK 0343,GABAA部分激动剂CAS号: 233275-76-8分子式: C19H17F2N7O 分子量: 397.38IUPAC Name: 7-cyclobutyl-3-(2,6-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazineSMILES: CN1C(=NC=N1)COC2=NN3C(=NN=C3C4=C(C=CC=C4F)F)C=C2C5CCC5InChIKey: GOIFCXRIFSYPFG-UHFFFAOYSA-NInChI: 1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3
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