小分子和化合物库
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(±)-PPCC草酸盐CAS号: 932736-91-9 Compound CID : 90488889分子式: C₂₄H₂₉NO₃•C₂H₂O₄ 分子量: 469.53IUPAC Name: See moreSMILES: CC1=CC=C(C=C1)C2(CC2CN3CCC(CC3)(C4=CC=CC=C4)O)C(=O)OC.CC1=CC=C(C=C1)C2(CC2CN3CCC(CC3)(C4=CC=CC=C4)O)C(=O)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)OInChIKey: IGJDSEGFEVKASG-KLELIYFTSA-NInChI: 1S/2C24H29NO3.2C2H2O4/c2*1-18-8-10-20(11-9-18)24(22(26)28-2)16-21(24)17-25-14-12-23(27,13-15-25)19-6-4-3-5-7-19;2*3-1(4)2(5)6/h2*3-11,21,27H,12-17H2,1-2H3;2*(H,3,4)(H,5,6)/t2*21-,24+;;/m10../s1
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PNU 22394 盐酸盐CAS号: 15923-42-9 Compound CID : 16759162分子式: C13H16N2•HCl 分子量: 236.74IUPAC Name: 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole;hydrochlorideSMILES: CN1C2=C(CCNCC2)C3=CC=CC=C31.ClInChIKey: SAIGGEUWSYESTR-UHFFFAOYSA-NInChI: 1S/C13H16N2.ClH/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15;/h2-5,14H,6-9H2,1H3;1H
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PNU 177864 盐酸盐CAS号: 1783978-03-9 Compound CID : 56972219分子式: C18H22ClF3N2O3S 分子量: 438.89IUPAC Name: N-[4-[2-(propylamino)ethyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochlorideSMILES: CCCNCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F.ClInChIKey: UOMDLHQTLPWCCE-UHFFFAOYSA-NInChI: 1S/C18H21F3N2O3S.ClH/c1-2-12-22-13-11-14-3-5-15(6-4-14)23-27(24,25)17-9-7-16(8-10-17)26-18(19,20)21;/h3-10,22-23H,2,11-13H2,1H3;1H
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PI 828CAS号: 942289-87-4 Compound CID : 25181195分子式: C19H18N2O3 分子量: 322.36IUPAC Name: 8-(4-aminophenyl)-2-morpholin-4-ylchromen-4-oneSMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=C(C=C4)NInChIKey: WUKMIBOGGXMBAC-UHFFFAOYSA-NInChI: 1S/C19H18N2O3/c20-14-6-4-13(5-7-14)15-2-1-3-16-17(22)12-18(24-19(15)16)21-8-10-23-11-9-21/h1-7,12H,8-11,20H2
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PhiKan 083,p53稳定剂CAS号: 1050480-30-2 Compound CID : 16255105分子式: C16H19ClN2 分子量: 274.79IUPAC Name: 1-(9-ethylcarbazol-3-yl)-N-methylmethanamine;hydrochlorideSMILES: CCN1C2=C(C=C(C=C2)CNC)C3=CC=CC=C31.ClInChIKey: IXWVUPURFWFRNE-UHFFFAOYSA-NInChI: 1S/C16H18N2.ClH/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18;/h4-10,17H,3,11H2,1-2H3;1H
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Phenamil,抑制TRPP3介导的电流分子式: C12H12ClN7O·CH3SO3H 分子量: 401.83IUPAC Name: 3,5-diamino-6-chloro-N-(N'-phenylcarbamimidoyl)pyrazine-2-carboxamide;methanesulfonic acidSMILES: CS(=O)(=O)O.C1=CC=C(C=C1)N=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)NInChIKey: MHPIZTURFVSLTJ-UHFFFAOYSA-NInChI: 1S/C12H12ClN7O.CH4O3S/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,(H4,14,15,19)(H3,16,17,20,21);1H3,(H,2,3,4)
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PHA 568487,α7nAChR激动剂CAS号: 527680-57-5 Compound CID : 56972212分子式: C16H20N2O3.C4H4O4 分子量: 404.41IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;(E)-but-2-enedioic acidSMILES: C1CN2CCC1C(C2)NC(=O)C3=CC4=C(C=C3)OCCO4.C(=CC(=O)O)C(=O)OInChIKey: QYQZUGYJVHHHEE-QDSMGTAFSA-NInChI: 1S/C16H20N2O3.C4H4O4/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14;5-3(6)1-2-4(7)8/h1-2,9,11,13H,3-8,10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
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PCI 29732,BTK抑制剂CAS号: 330786-25-9 Compound CID : 22347110分子式: C22H21N5O 分子量: 371.44IUPAC Name: 1-cyclopentyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amineSMILES: C1CCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NInChIKey: GMJUPMONHWAZCP-UHFFFAOYSA-NInChI: 1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)
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PB 28 二盐酸盐CAS号: 172907-03-8 Compound CID : 46861545分子式: C₂₄H₃₈N₂O.₂HCl 分子量: 443.5SMILES: O=C1C=C(C)C(/C(C)=N/C2=C(N)C=CC=C2)=C(O)N1O.Cl.ClInChIKey: DSRBJOQIBXACIV-UHFFFAOYSA-N
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P1075, Kir6(KATP)通道激活剂CAS号: 60559-98-0 Compound CID : 43345分子式: C12H17N5 分子量: 231.30IUPAC Name: 1-cyano-2-(2-methylbutan-2-yl)-3-pyridin-3-ylguanidineSMILES: CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1InChIKey: HKZNADVVGXKQDL-UHFFFAOYSA-NInChI: 1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)
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Org 25543 盐酸盐CAS号: 495076-64-7分子式: C₂₄H₃₂lN₂O₄.HCl 分子量: 448.98IUPAC Name: N-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;hydrochlorideSMILES: CN(C)C1(CCCC1)CNC(=O)C2=CC(=C(C(=C2)OC)OCC3=CC=CC=C3)OC.ClInChIKey: NIPQJILJYQVZJR-UHFFFAOYSA-NInChI: 1S/C24H32N2O4.ClH/c1-26(2)24(12-8-9-13-24)17-25-23(27)19-14-20(28-3)22(21(15-19)29-4)30-16-18-10-6-5-7-11-18;/h5-7,10-11,14-15H,8-9,12-13,16-17H2,1-4H3,(H,25,27);1H
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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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