小分子和化合物库
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甘油单油酸酯CAS号 : 25496-72-4 Compound CID : 5283468分子式: C21H40O4 分子量: 356.54IUPAC Name: 2,3-dihydroxypropyl (Z)-octadec-9-enoateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OInChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-NInChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
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GSK1292263CAS号 : 1032823-75-8(DMSO)分子式: C23H28N4O4S 分子量: 456.56SMILES: CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)[S](C)(=O)=O
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APD668CAS号 : 832714-46-2 Compound CID : 11705608分子式: C21H24FN5O5S 分子量: 477.51IUPAC Name: propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylateSMILES: CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)FInChIKey: XTRUQJBVQBUKSQ-UHFFFAOYSA-NInChI: InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
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APD597CAS号 : 897732-93-3 Compound CID : 11691484分子式: C21H29N5O6S 分子量: 479.55IUPAC Name: propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylateSMILES: CC1=C(C=CC(=N1)S(=O)(=O)C)NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)OCInChIKey: WPDCHTSXOPUOII-UHFFFAOYSA-NInChI: InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
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GSK1292263CAS号 : 1032823-75-8 Compound CID : 24996872分子式: C23H28N4O4S 分子量: 456.56IUPAC Name: 5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazoleSMILES: CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)CInChIKey: AYJRTVVIBJSSKN-UHFFFAOYSA-NInChI: InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
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1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)piperidin-4-OLCAS号 : 832714-37-1 Compound CID : 21897744分子式: C10H17N3O2 分子量: 211.26IUPAC Name: 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-olSMILES: CC(C)C1=NOC(=N1)N2CCC(CC2)OInChIKey: SNAOGTUJDXPNEK-UHFFFAOYSA-NInChI: InChI=1S/C10H17N3O2/c1-7(2)9-11-10(15-12-9)13-5-3-8(14)4-6-13/h7-8,14H,3-6H2,1-2H3
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甘油单油酸酯CAS号 : 111-03-5分子式: C21H40O4 分子量: 356.54IUPAC Name: 2,3-dihydroxypropyl (Z)-octadec-9-enoateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OInChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-NInChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
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甘油单油酸酯CAS号 : 111-03-5分子式: C21H40O4 分子量: 356.54IUPAC Name: 2,3-dihydroxypropyl (Z)-octadec-9-enoateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OInChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-NInChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
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MBX-2982CAS号 : 1037792-44-1 Compound CID : 25025505分子式: C22H24N8OS 分子量: 448.54IUPAC Name: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazoleSMILES: CCC1=CN=C(N=C1)N2CCC(CC2)C3=NC(=CS3)COC4=CC=C(C=C4)N5C=NN=N5InChIKey: NFTMKHWBOINJGM-UHFFFAOYSA-NInChI: InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
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1-油酰基-2-羟基-sn-甘油-3-磷酸胆碱CAS号 : 19420-56-5分子式: C26H52NO7P 分子量: 521.67IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OInChIKey: YAMUFBLWGFFICM-PTGWMXDISA-NInChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1
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1-棕榈酰-sn-甘油-3-磷酸胆碱CAS号 : 17364-16-8分子式: C24H50NO7P 分子量: 495.63IUPAC Name: [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphateSMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OInChIKey: ASWBNKHCZGQVJV-HSZRJFAPSA-NInChI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
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