小分子和化合物库
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PE 154CAS号: 1192750-33-6 Compound CID : 135870290分子式: C35H35N5O4 分子量: 589.68IUPAC Name: 2-[4-[[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]methylideneamino]phenyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)acetohydrazideSMILES: CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=NC3=CC=C(C=C3)CC(=O)NNC4=C5CCCCC5=NC6=CC=CC=C64)OInChIKey: RSKDYQUBLFFWPM-UHFFFAOYSA-NInChI: See more
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OGT 2115,乙酰肝素酶抑制剂CAS号: 853929-59-6分子式: C24H16BrFN2O4 分子量: 495.3IUPAC Name: 2-[2-[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acidSMILES: C1=CC(=CC=C1C=CC(=O)NC2=C(C=C(C=C2)C3=NC4=C(O3)C=CC(=C4)CC(=O)O)F)BrInChIKey: LKBXWNYXDMSFQU-ONNFQVAWSA-NInChI: 1S/C24H16BrFN2O4/c25-17-6-1-14(2-7-17)4-10-22(29)27-19-8-5-16(13-18(19)26)24-28-20-11-15(12-23(30)31)3-9-21(20)32-24/h1-11,13H,12H2,(H,27,29)(H,30,31)/b10-4+
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O-2050,CB1拮抗剂CAS号: 1883545-42-3分子式: C23H31NO4S 分子量: 417.56IUPAC Name: N-[6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)hex-4-ynyl]methanesulfonamideSMILES: CC1=CCC2C(C1)C3=C(C=C(C=C3OC2(C)C)CC#CCCCNS(=O)(=O)C)OInChIKey: DJTGGIYZQHHLGJ-UHFFFAOYSA-NInChI: 1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3
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NSC 95397,Cdc25双特异性磷酸酶抑制剂CAS号: 93718-83-3分子式: C14H14O4S2 分子量: 310.38IUPAC Name: 2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dioneSMILES: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCOInChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-NInChI: 1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
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NSC 687852,UCHL5和USP14的抑制剂CAS号: 1009817-63-3分子式: C22H17N3O6 分子量: 419.39IUPAC Name: (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-oneSMILES: C=CC(=O)N1CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C1InChIKey: GFARQYQBWJLZMW-JYFOCSDGSA-NInChI: 1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
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NITD 008,抗黄病毒CAS号: 1044589-82-3分子式: C13H14N4O4 分子量: 290.27IUPAC Name: (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diolSMILES: C#CC1(C(C(OC1N2C=CC3=C(N=CN=C32)N)CO)O)OInChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-NInChI: 1S/C13H14N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h1,3-4,6,8-9,12,18-20H,5H2,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1
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LY 393558,双5-HT1B和 5-HT1拮抗剂CAS号: 271780-64-4分子式: C26H31FN4O4S2 分子量: 546.68IUPAC Name: 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-6-methylsulfonyl-3-propan-2-yl-4H-2λ6,1,3-benzothiadiazine 2,2-dioxideSMILES: CC(C)N1CC2=C(C=CC(=C2)S(=O)(=O)C)N(S1(=O)=O)CCN3CCC(=CC3)C4=CNC5=C4C=CC(=C5)FInChIKey: QUSLYAPLTMMCFE-UHFFFAOYSA-NInChI: 1S/C26H31FN4O4S2/c1-18(2)31-17-20-14-22(36(3,32)33)5-7-26(20)30(37(31,34)35)13-12-29-10-8-19(9-11-29)24-16-28-25-15-21(27)4-6-23(24)25/h4-8,14-16,18,28H,9-13,17H2,1-3H3
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JW 67,Wnt通路抑制剂CAS号: 442644-28-2分子式: C21H18N2O6 分子量: 394.38SMILES: C1C2(COC3(O1)C4=CC=CC=C4NC3=O)COC5(C6=CC=CC=C6NC5=O)OC2InChIKey: BTXRSHKJNDFHGA-UHFFFAOYSA-NInChI: 1S/C21H18N2O6/c24-17-20(13-5-1-3-7-15(13)22-17)26-9-19(10-27-20)11-28-21(29-12-19)14-6-2-4-8-16(14)23-18(21)25/h1-8H,9-12H2,(H,22,24)(H,23,25)
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GR 125487 氨基磺酸盐CAS号: 859502-43-5分子式: C19H26FN3O5S•H2NSO3H 分子量: 524.58IUPAC Name: [1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate;sulfamic acidSMILES: COC1=C(C2=C(N1)C=CC(=C2)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C.NS(=O)(=O)OInChIKey: VQJFDBXITIOGJM-UHFFFAOYSA-NInChI: 1S/C19H26FN3O5S.H3NO3S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26;1-5(2,3)4/h3-4,11,13,21-22H,5-10,12H2,1-2H3;(H3,1,2,3,4)
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FPL 55712,白三烯受体拮抗剂CAS号: 40785-97-5分子式: C27H30O9 分子量: 498.52IUPAC Name: 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acidSMILES: CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CCC)OInChIKey: LMQBMWHHGVZWMR-UHFFFAOYSA-NInChI: 1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)
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ElinogrelCAS号: 936500-94-6分子式: C24H26N4O5 分子量: 523.95IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]ureaSMILES: CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)FInChIKey: LGSDFTPAICUONK-UHFFFAOYSA-NInChI: 1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
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CYM 50358 盐酸盐CAS号: 1781750-72-8分子式: C20H18Cl2N2O2.HCl 分子量: 425.74IUPAC Name: N-[4-(aminomethyl)-2,6-dimethylphenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide;hydrochlorideSMILES: CC1=CC(=CC(=C1NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl)C)CN.ClInChIKey: OFDSTJOMVDAKCS-UHFFFAOYSA-NInChI: 1S/C20H18Cl2N2O2.ClH/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22;/h3-9H,10,23H2,1-2H3,(H,24,25);1H
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