小分子和化合物库
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五味子乙素CAS号: 61281-37-6 Compound CID : 108130分子式: C23H28O6 分子量: 400.4648IUPAC Name: 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaeneSMILES: CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3InChIKey: RTZKSTLPRTWFEV-UHFFFAOYSA-NInChI: 1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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磺胺二甲氧嘧啶钠盐分子式: C12H13N4NaO4S 分子量: 332.31IUPAC Name: sodium;(4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)azanideSMILES: COC1=NC(=NC(=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N)OC.[Na+]InChIKey: DQDZQHMCPDUUPC-UHFFFAOYSA-NInChI: 1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1
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黑芥子硫苷酸钾水合物分子式: C10H16NO9S2·K·xH2O 分子量: 397.46 (anhydrous basis)IUPAC Name: potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfateSMILES: C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-MInChI: 1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
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泛影酸钠 水合物分子式: C11H8I3N2NaO4·xH2O 分子量: 635.90(anhydrous basis)IUPAC Name: sodium;3,5-diacetamido-2,4,6-triiodobenzoateSMILES: O.[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1IInChIKey: ZEYOIOAKZLALAP-UHFFFAOYSA-MInChI: 1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
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SPK-601CAS号: 1096687-52-3分子式: C11H15KOS2 分子量: 266.47IUPAC Name: potassium;[(1R,2R,6R,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl]oxymethanedithioateSMILES: C1CC2C(C1)C3CC2CC3OC(=S)[S-].[K+]InChIKey: IGULCCCBGBDZKQ-UATZLORTSA-MInChI: 1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1/p-1/t6-,7-,8-,9-,10+;/m1./s1
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沙甲胺醇CAS号: 18910-65-1 Compound CID : 86805分子式: C19H25NO4 分子量: 331.42IUPAC Name: 4-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenolSMILES: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)CO)OInChIKey: VPMWDFRZSIMDKW-UHFFFAOYSA-NInChI: 1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3
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Salubrinal,eIF2α去磷酸化抑制剂CAS号: 405060-95-9 Compound CID : 5717801分子式: C21H17Cl3N4OS 分子量: 479.81IUPAC Name: (E)-3-phenyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamideSMILES: C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3InChIKey: LCOIAYJMPKXARU-VAWYXSNFSA-NInChI: 1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+
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SRPIN340,SRPK1抑制剂CAS号: 218156-96-8 Compound CID : 2797577分子式: C18H18F3N3O 分子量: 349.35IUPAC Name: N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamideSMILES: C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC=NC=C3InChIKey: DWFGGOFPIISJIT-UHFFFAOYSA-NInChI: 1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
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SR1078,RORα/γ激动剂CAS号: 1246525-60-9 Compound CID : 17980288分子式: C17H10F9NO2 分子量: 431.25IUPAC Name: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(trifluoromethyl)benzamideSMILES: C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)FInChIKey: DUXWIYXHHGNUJU-UHFFFAOYSA-NInChI: 1S/C17H10F9NO2/c18-15(19,20)11-3-1-9(2-4-11)13(28)27-12-7-5-10(6-8-12)14(29,16(21,22)23)17(24,25)26/h1-8,29H,(H,27,28)
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SMIP004,SKP2 E3 Ligase 抑制剂CAS号: 143360-00-3 Compound CID : 2747581分子式: C13H19NO 分子量: 205.3IUPAC Name: N-(4-butyl-2-methylphenyl)acetamideSMILES: CCCCC1=CC(=C(C=C1)NC(=O)C)CInChIKey: ZFVMECVBUGMWIX-UHFFFAOYSA-NInChI: 1S/C13H19NO/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15/h7-9H,4-6H2,1-3H3,(H,14,15)
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SAR131675CAS号: 1433953-83-3 Compound CID : 71295845分子式: C18H22N4O4 分子量: 358.39IUPAC Name: 2-amino-1-ethyl-7-[(3R)-3-hydroxy-4-methoxy-3-methylbut-1-ynyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamideSMILES: CCN1C(=C(C(=O)C2=C1N=C(C=C2)C#CC(C)(COC)O)C(=O)NC)NInChIKey: PFMPOBVAYMTUOX-GOSISDBHSA-NInChI: 1S/C18H22N4O4/c1-5-22-15(19)13(17(24)20-3)14(23)12-7-6-11(21-16(12)22)8-9-18(2,25)10-26-4/h6-7,25H,5,10,19H2,1-4H3,(H,20,24)/t18-/m1/s1
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