小分子和化合物库
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5-[(4-羧基苯基)亚甲基]-2-硫氧-3- [(3-三氟甲基)苯基-4-噻唑烷酮CAS号: 307510-92-5分子式: C18H10F3NO3S2 分子量: 409.4IUPAC Name: 4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acidSMILES: C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)FInChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-NInChI: 1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-
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2-D08,蛋白类泛素化(protein sumoylation)抑制剂CAS号: 144707-18-6分子式: C15H10O5 分子量: 270.24IUPAC Name: 2-(2,3,4-trihydroxyphenyl)chromen-4-oneSMILES: C1=CC=C2C(=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)O)O)OInChIKey: JJAXTFSPCLZPIW-UHFFFAOYSA-NInChI: 1S/C15H10O5/c16-10-6-5-9(14(18)15(10)19)13-7-11(17)8-3-1-2-4-12(8)20-13/h1-7,16,18-19H
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Ro 61-8048,竞争性犬尿氨酸3-单加氧酶(KMO)抑制剂CAS号: 199666-03-0 Compound CID : 5282337分子式: C17H15N3O6S2 分子量: 421.45IUPAC Name: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamideSMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OCInChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-NInChI: 1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
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盐酸普拉克索CAS号: 104632-25-9 Compound CID : 119569分子式: C10H19Cl2N3S 分子量: 284.25IUPAC Name: (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydrochlorideSMILES: CCCNC1CCC2=C(C1)SC(=N2)N.Cl.ClInChIKey: QMNWXHSYPXQFSK-KLXURFKVSA-NInChI: 1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1
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UNC0646,G9a和GLP抑制剂CAS号: 1320288-17-2 Compound CID : 53315882分子式: C36H59N7O2 分子量: 621.9IUPAC Name: N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amineSMILES: CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C5CCCCC5)OC)OCCCN6CCCCC6InChIKey: OUKWLRHRXOPODD-UHFFFAOYSA-NInChI: 1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)
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VER-155008,Hsp70抑制剂CAS号: 1134156-31-2 Compound CID : 25195348分子式: C25H23Cl2N7O4 分子量: 556.4IUPAC Name: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrileSMILES: C1=CC(=CC=C1COCC2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#NInChIKey: ZXGGCBQORXDVTE-UMCMBGNQSA-NInChI: See more
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WS3CAS号: 1421227-52-2 Compound CID : 72551586分子式: C28H30F3N7O3 分子量: 569.58IUPAC Name: N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamideSMILES: CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)FInChIKey: KIKOYRNAERIVSJ-UHFFFAOYSA-NInChI: See more
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XEN445,内皮脂肪酶抑制剂CAS号: 1515856-92-4 Compound CID : 72736173分子式: C18H17F3N2O3 分子量: 366.33IUPAC Name: 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acidSMILES: C1CN(CC1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)OInChIKey: NBGRERFNOKZQLO-AWEZNQCLSA-NInChI: 1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
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马来酸替加色罗CAS号: 189188-57-6 Compound CID : 135413539分子式: C20H217N5O5 分子量: 417.46IUPAC Name: (Z)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidineSMILES: CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC.C(=CC(=O)O)C(=O)OInChIKey: CPDDZSSEAVLMRY-FEQFWAPWSA-NInChI: 1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
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(β,β-二甲基丙烯酰基)紫草素CAS号: 24502-79-2分子式: C21H22O6 分子量: 370.40IUPAC Name: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateSMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)CInChIKey: BATBOVZTQBLKIL-QGZVFWFLSA-NInChI: 1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
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槐定碱CAS号: 641-39-4分子式: C15H24N2O 分子量: 248.36IUPAC Name: (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-oneSMILES: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1InChIKey: ZSBXGIUJOOQZMP-KYEXWDHISA-NInChI: 1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1
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缓激肽乙酸盐分子式: C50H73N15O11 C2H4O2 分子量: 1120.21IUPAC Name: See moreSMILES: CC(=O)O.C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)OInChIKey: VIGBULRGBBKXHS-MIEKKPBHSA-NInChI: See more
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