小分子和化合物库
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ASC-J9,二甲基姜黄素CAS号: 52328-98-0分子式: C23H24O6 分子量: 396.43IUPAC Name: (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-oneSMILES: COC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)O)OCInChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-NInChI: 1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
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阿法替尼CAS号: 439081-18-2分子式: C24H25ClFN5O3 分子量: 485.94IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-NInChI: 1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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精氨酸-甘氨酸-天冬氨酸-丝氨酸CAS号: 91037-65-9分子式: C15H27N7O8 分子量: 433.42IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acidSMILES: C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)N)CN=C(N)NInChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-NInChI: 1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1
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Adrenorphin,激动剂CAS号: 88866-92-6 Compound CID : 71308699分子式: C44H68N14O10S 分子量: 985.16IUPAC Name: See moreSMILES: CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NInChIKey: ZBRXWGQCHSFAHM-MWSMAVIUSA-NInChI: See more
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LY310762,5-HT1拮抗剂CAS号: 192927-92-7分子式: C24H27FN2O2·HCl 分子量: 430.94IUPAC Name: 1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3,3-dimethylindol-2-one;hydrochlorideSMILES: CC1(C2=CC=CC=C2N(C1=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C.ClInChIKey: BOCLFQZPFYNVFD-UHFFFAOYSA-NInChI: 1S/C24H27FN2O2.ClH/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17;/h3-10,18H,11-16H2,1-2H3;1H
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2-(2-甲氧基乙氧基)乙胺CAS号: 31576-51-9分子式: C5H13NO2 分子量: 119.16IUPAC Name: 2-(2-methoxyethoxy)ethanamineSMILES: COCCOCCNInChIKey: QWCGXANSAOXRFE-UHFFFAOYSA-NInChI: 1S/C5H13NO2/c1-7-4-5-8-3-2-6/h2-6H2,1H3
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尼群地平CAS号: 39562-70-4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: 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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NVP-BAG956,PI 3-激酶和PDPK1(PDK1)双重抑制剂CAS号: 853910-02-8分子式: C28H21N5 分子量: 427.51IUPAC Name: 2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrileSMILES: CC1=NC2=CN=C3C=CC(=CC3=C2N1C4=CC=C(C=C4)C(C)(C)C#N)C#CC5=CN=CC=C5InChIKey: GVPAGJWVBUZHNQ-UHFFFAOYSA-NInChI: 1S/C28H21N5/c1-19-32-26-17-31-25-13-8-20(6-7-21-5-4-14-30-16-21)15-24(25)27(26)33(19)23-11-9-22(10-12-23)28(2,3)18-29/h4-5,8-17H,1-3H3
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NSC 319726,p53(R175)突变激活剂CAS号: 71555-25-4分子式: C11H14N4S 分子量: 234.32IUPAC Name: N-[(E)-1-pyridin-2-ylethylideneamino]azetidine-1-carbothioamideSMILES: CC(=NNC(=S)N1CCC1)C2=CC=CC=N2InChIKey: XDHBUMNIQRLHGO-UKTHLTGXSA-NInChI: 1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+
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