小分子和化合物库
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                        Nutlin-3CAS号: 890090-75-2分子式: C30H30Cl2N4O4 分子量: 581.49IUPAC Name: 4-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-oneSMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)ClInChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-NInChI: 1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)
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                        Nutlin-3a,p53-MDM2结合抑制剂CAS号: 675576-98-4分子式: C30H30Cl2N4O4 分子量: 581.49IUPAC Name: 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-oneSMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)ClInChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-NInChI: See more
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                        4,7,10,13,16,19,22,25-八氧杂二十六烷酸CAS号: 1093647-41-6分子式: C18H36O10 分子量: 412.47IUPAC Name: 3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acidSMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)OInChIKey: JHUSQXBQANBSDC-UHFFFAOYSA-NInChI: 1S/C18H36O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-28-15-14-26-11-10-24-7-6-22-3-2-18(19)20/h2-17H2,1H3,(H,19,20)
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                        Obatoclax甲磺酸盐CAS号: 803712-79-0分子式: C20H19N3O.CH4O3S 分子量: 413.5IUPAC Name: (2Z)-2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acidSMILES: CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)OInChIKey: ZVAGBRFUYHSUHA-LZOXOEDVSA-NInChI: 1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)/b18-17-,19-10-;
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                        苯乙双胍盐酸盐分子式: C10H15N5 · HCl 分子量: 241.72IUPAC Name: 1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochlorideSMILES: C1=CC=C(C=C1)CCN=C(N)N=C(N)N.ClInChIKey: YSUCWSWKRIOILX-UHFFFAOYSA-NInChI: 1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H
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                        黄藤素CAS号: 3486-67-7分子式: C21H22NO4+ 分子量: 352.4IUPAC Name: 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-iumSMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OCInChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-NInChI: 1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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                        黄藤素CAS号: 3486-67-7分子式: C21H22NO4+ 分子量: 352.4IUPAC Name: 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-iumSMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OCInChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-NInChI: 1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
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                        Plinabulin (NPI-2358),血管阻断剂CAS号: 714272-27-2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: 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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                        PJ34 盐酸CAS号: 344458-15-7分子式: C17H17N3O2·HCl 分子量: 331.8IUPAC Name: 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide;hydrochlorideSMILES: CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32.ClInChIKey: RURAZZMDMNRXMI-UHFFFAOYSA-NInChI: 1S/C17H17N3O2.ClH/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15;/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22);1H
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                        PIK-293CAS号: 900185-01-5分子式: C22H19N7O 分子量: 397.43IUPAC Name: 2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-oneSMILES: CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C5=NC=NC(=C5C=N4)NInChIKey: KQDBVHKNIYROHU-UHFFFAOYSA-NInChI: 1S/C22H19N7O/c1-13-6-3-4-9-17(13)29-18(27-16-8-5-7-14(2)19(16)22(29)30)11-28-21-15(10-26-28)20(23)24-12-25-21/h3-10,12H,11H2,1-2H3,(H2,23,24,25)
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                        PF 562271 苯磺酸盐CAS号: 939791-38-5分子式: C21H20F3N7O3S·C6H6O3S 分子量: 665.66IUPAC Name: benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamideSMILES: CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C.C1=CC=C(C=C1)S(=O)(=O)OInChIKey: LKLWTLXTOVZFAE-UHFFFAOYSA-NInChI: See more
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