小分子和化合物库
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喹夫拉朋CAS号 : 136668-42-3 Compound CID : 60923分子式: C34H35ClN2O3S 分子量: 587.17IUPAC Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acidSMILES: CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)OInChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-NInChI: InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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尼群地平CAS号 : 39562-70-4 Compound CID : 4507分子式: C18H20N2O6 分子量: 360.36IUPAC Name: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateSMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CInChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-NInChI: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
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PD153035,EGFR酪氨酸激酶抑制剂CAS号 : 153436-54-5 Compound CID : 4705分子式: C16H14BrN3O2 分子量: 360.21IUPAC Name: N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amineSMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OCInChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-NInChI: InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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Plinabulin (NPI-2358),血管阻断剂CAS号 : 714272-27-2 Compound CID : 9949641分子式: C19H20N4O2 分子量: 336.39IUPAC Name: (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dioneSMILES: CC(C)(C)C1=C(N=CN1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-NInChI: InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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槲皮素,二水分子式: C15H10O7·2H2O 分子量: 338.27IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrateSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.OInChIKey: GMGIWEZSKCNYSW-UHFFFAOYSA-NInChI: InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
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槲皮素,二水分子式: C15H10O7·2H2O 分子量: 338.27IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrateSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.OInChIKey: GMGIWEZSKCNYSW-UHFFFAOYSA-NInChI: InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
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利莫那班CAS号 : 168273-06-1 Compound CID : 104850分子式: C22H21Cl3N4O 分子量: 463.79IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamideSMILES: CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)ClInChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-NInChI: InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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Tyrphostin AG 879 酪氨酸激酶的抑制剂CAS号 : 148741-30-4 Compound CID : 135419190分子式: C18H24N2OS 分子量: 316.46IUPAC Name: (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enethioamideSMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C(=S)NInChIKey: XRZYELWZLNAXGE-KPKJPENVSA-NInChI: InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
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NS-1619,K Ca 1.1通道激活剂CAS号 : 153587-01-0 Compound CID : 4552分子式: C15H8F6N2O2 分子量: 362.23IUPAC Name: 3-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-oneSMILES: C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)OInChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-NInChI: InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)
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GMX1778,NF-κβ抑制剂CAS号 : 200484-11-3 Compound CID : 148198分子式: C19H22ClN5O 分子量: 371.86IUPAC Name: 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidineSMILES: C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)ClInChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-NInChI: InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
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L-苏氨酸-PDMPCAS号 : 109836-81-9 Compound CID : 6603971分子式: C23H38N2O3.HCl 分子量: 427.03IUPAC Name: N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamideSMILES: CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)OInChIKey: UYNCFCUHRNOSCN-GMAHTHKFSA-NInChI: InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)/t21-,23-/m0/s1
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Sal003,eIF2α磷酸酶抑制剂CAS号 : 1164470-53-4 Compound CID : 5717737分子式: C18H15Cl4N3OS 分子量: 463.21IUPAC Name: (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamideSMILES: C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)ClInChIKey: TVNBASWNLOIQML-IZZDOVSWSA-NInChI: InChI=1S/C18H15Cl4N3OS/c19-13-7-9-14(10-8-13)23-17(27)25-16(18(20,21)22)24-15(26)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,24,26)(H2,23,25,27)/b11-6+
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