小分子和化合物库
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盐酸美托咪啶CAS号: 86347-15-1分子式: C13H16N2·HCl 分子量: 236.74IUPAC Name: 5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochlorideSMILES: CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C.ClInChIKey: VPNGEIHDPSLNMU-UHFFFAOYSA-NInChI: 1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H
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NXY-059,自由基捕获剂CAS号: 168021-79-2分子式: C11H13NNa2O7S2 分子量: 381.33IUPAC Name: disodium;4-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]benzene-1,3-disulfonateSMILES: CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+]InChIKey: XLZOVRYBVCMCGL-BPNVQINPSA-LInChI: 1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2/b12-7-;;
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NKP608CAS号: 177707-12-9分子式: C31H24ClF6N3O2 分子量: 619.98IUPAC Name: N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamideSMILES: C1CN(C(CC1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)FInChIKey: NXLUTEDAEFXMQR-BJKOFHAPSA-NInChI: See more
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NVP-ADW742,ATP竞争性IGF1R抑制剂CAS号: 475488-23-4分子式: C28H31N5O 分子量: 453.58IUPAC Name: 5-(3-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amineSMILES: C1CCN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6InChIKey: LSFLAQVDISHMNB-UHFFFAOYSA-NInChI: 1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(15-22)34-18-20-7-2-1-3-8-20)17-33(28(26)31-19-30-27)23-13-21(14-23)16-32-11-4-5-12-32/h1-3,6-10,15,17,19,21,23H,4-5,11-14,16,18H2,(H2,29,30,31)
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Ostarine,雄激素受体调节剂CAS号: 841205-47-8分子式: C19H14F3N3O3 分子量: 389.33IUPAC Name: (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamideSMILES: CC(COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)OInChIKey: JNGVJMBLXIUVRD-SFHVURJKSA-NInChI: 1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1
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磷酸奥司他韦CAS号: 204255-11-8分子式: C16H28N2O4·H3PO4 分子量: 410.4IUPAC Name: ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acidSMILES: CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.OP(=O)(O)OInChIKey: PGZUMBJQJWIWGJ-ONAKXNSWSA-NInChI: 1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
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Orteronel,抑制剂CAS号: 566939-85-3分子式: C18H17N3O2 分子量: 307.35IUPAC Name: 6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamideSMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)OInChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-NInChI: 1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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1-O-十六烷基-2-O-甲基-sn -甘油(PMG)CAS号: 96960-92-8分子式: C20H42O3 分子量: 330.546IUPAC Name: (2S)-3-hexadecoxy-2-methoxypropan-1-olSMILES: CCCCCCCCCCCCCCCCOCC(CO)OCInChIKey: XAWCMDFDFNRKGK-FQEVSTJZSA-NInChI: 1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1
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1-O-十八烷基-2-O-甲基-sn-甘油-3-磷酸胆碱 水合物CAS号: 77286-66-9分子式: C27H58NO6P • XH2O 分子量: 523.726(dry basis)IUPAC Name: [(2R)-2-methoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCInChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-NInChI: 1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/t27-/m1/s1
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1-O-十六烷基-2-乙酰基-sn-甘油(HAG)CAS号: 77133-35-8分子式: C21H42O4 分子量: 358.556IUPAC Name: [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] acetateSMILES: CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CInChIKey: QTEHGUUSIIWOOW-NRFANRHFSA-NInChI: 1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m0/s1
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