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小分子和化合物库
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松香酸分子式: C20H30O2 分子量: 302.45IUPAC Name: (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acidSMILES: CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)CInChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-NInChI: 1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
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盐酸头孢甲肟CAS号: 75738-58-8 Compound CID : 11954009分子式: C32H34N18O10S6·HCl 分子量: 1059.58IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochlorideSMILES: CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.ClInChIKey: MPTNDTIREFCQLK-UNVJPQNDSA-NInChI: See more
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71 22-二氟-2-（4-甲基吡啶-2-基）乙酸CAS号: 1781036-04-1分子式: C8H7F2NO2 分子量: 187.15IUPAC Name: 2,2-difluoro-2-(4-methylpyridin-2-yl)acetic acidSMILES: CC1=CC(=NC=C1)C(C(=O)O)(F)FInChIKey: LCGRGGRRGPLBPI-UHFFFAOYSA-NInChI: 1S/C8H7F2NO2/c1-5-2-3-11-6(4-5)8(9,10)7(12)13/h2-4H,1H3,(H,12,13)
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01 反式-2-（24-二甲基苯基）环丙烷-1-羧酸CAS号: 2227783-40-4 Compound CID : 93299337分子式: C12H14O2 分子量: 190.24IUPAC Name: (1R,2R)-2-(2,4-dimethylphenyl)cyclopropane-1-carboxylic acidSMILES: CC1=CC(=C(C=C1)C2CC2C(=O)O)CInChIKey: BDCAWIWSTIEPCK-WDEREUQCSA-NInChI: 1S/C12H14O2/c1-7-3-4-9(8(2)5-7)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m0/s1
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Bisindolylmaleimide VIII acetateCAS号: 138516-31-1分子式: C24H22N4O2.CH3CO2H 分子量: 458.51IUPAC Name: acetic acid;3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dioneSMILES: CC(=O)O.CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCNInChIKey: VEOXVBTXROWDAH-UHFFFAOYSA-NInChI: 1S/C24H22N4O2.C2H4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20;1-2(3)4/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30);1H3,(H,3,4)
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Cytostatin,PP2A抑制剂CAS号: 156856-30-3 Compound CID : 6326740分子式: C21H32NaO7P 分子量: 450.44IUPAC Name: [(8E,10E,12E)-7-hydroxy-6-methyl-2-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)tetradeca-8,10,12-trien-5-yl] dihydrogen phosphateSMILES: CC=CC=CC=CC(C(C)C(CCC(C)C1C(C=CC(=O)O1)C)OP(=O)(O)O)OInChIKey: PQNNIEWMPIULRS-SUTYWZMXSA-NInChI: 1S/C21H33O7P/c1-5-6-7-8-9-10-18(22)17(4)19(28-29(24,25)26)13-11-15(2)21-16(3)12-14-20(23)27-21/h5-10,12,14-19,21-22H,11,13H2,1-4H3,(H2,24,25,26)/b6-5+,8-7+,10-9+
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红海海绵素A（LAT-A）CAS号: 76343-93-6分子式: C22H31NO5S 分子量: 421.55IUPAC Name: (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-oneSMILES: CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)CInChIKey: DDVBPZROPPMBLW-IZGXTMSKSA-NInChI: 1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
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PGP 4008,P糖蛋白抑制剂CAS号: 365565-02-2 Compound CID : 9821937分子式: C26H23N3O 分子量: 393.49IUPAC Name: N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-phenylacetamideSMILES: C1CN(C2=NC3=CC=CC=C3C(=C21)NC(=O)CC4=CC=CC=C4)CC5=CC=CC=C5InChIKey: HVIAKQBMYMKWII-UHFFFAOYSA-NInChI: 1S/C26H23N3O/c30-24(17-19-9-3-1-4-10-19)28-25-21-13-7-8-14-23(21)27-26-22(25)15-16-29(26)18-20-11-5-2-6-12-20/h1-14H,15-18H2,(H,27,28,30)
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十一烷基灵菌红素CAS号: 13129-81-2 Compound CID : 135515151分子式: C25H35N3O . HCl 分子量: 393.56（free base）IUPAC Name: (2Z)-3-methoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrroleSMILES: CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OCInChIKey: HIYSWASSDOXZLC-MOHJPFBDSA-NInChI: 1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18-
