小分子和化合物库
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Ki16425,LPA1和LPA3受体拮抗剂CAS号 : 355025-24-0 Compound CID : 10367662分子式: C23H23ClN2O5S 分子量: 474.96IUPAC Name: 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acidSMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)OInChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-NInChI: InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
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4'-[4-[[[(1R)-1-(2-氯苯基)乙氧基]羰基]氨基]-3-甲基-5-异恶唑基]-联苯-4-乙酸CAS号 : 1228690-19-4 Compound CID : 46240292分子式: C27H23ClN2O5 分子量: 490.93IUPAC Name: 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acidSMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)OInChIKey: WWQTWEWAPUCDDZ-QGZVFWFLSA-NInChI: InChI=1S/C27H23ClN2O5/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1
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H2L5186303,LPA2受体拮抗剂CAS号 : 139262-76-3 Compound CID : 90488981分子式: C26H20N2O8 分子量: 488.45IUPAC Name: (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenoxy]phenoxy]anilino]-4-oxobut-2-enoic acidSMILES: C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=CC(=O)O)OC3=CC=C(C=C3)NC(=O)C=CC(=O)OInChIKey: HZFPOTBCYPWQSH-DZDAAMPGSA-NInChI: InChI=1S/C26H20N2O8/c29-23(12-14-25(31)32)27-17-4-8-19(9-5-17)35-21-2-1-3-22(16-21)36-20-10-6-18(7-11-20)28-24(30)13-15-26(33)34/h1-16H,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12-,15-13-
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GRI 977143,LPA2受体非脂质激动剂CAS号 : 325850-81-5 Compound CID : 3114900分子式: C22H17NO4S 分子量: 391.44IUPAC Name: 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acidSMILES: C1=CC=C(C(=C1)C(=O)O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=OInChIKey: GMVZUCHUOYUMLL-UHFFFAOYSA-NInChI: InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
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NAEPACAS号 : 24435-25-4 Compound CID : 44343825分子式: C20H40NO5P 分子量: 405.51IUPAC Name: 2-[[(Z)-octadec-9-enoyl]amino]ethyl dihydrogen phosphateSMILES: CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)OInChIKey: BCSUWOZFWWBYSX-KTKRTIGZSA-NInChI: InChI=1S/C20H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/b10-9-
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1-油酰基溶血磷脂酸CAS号 : 65528-98-5 Compound CID : 5311263分子式: C21H41O7P 分子量: 436.52IUPAC Name: [(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoateSMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OInChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-NInChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
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Ki16425CAS号 : 355025-24-0 Compound CID : 10367662分子式: C23H23ClN2O5S 分子量: 474.96IUPAC Name: 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acidSMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)OInChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-NInChI: InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
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farnesyl monophosphateCompound CID : 6440220IUPAC Name: [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphateSMILES: C/C(=C/CC/C(=C\COP(=O)(O)O)/C)/CCC=C(C)CInChIKey: ALEWCKXBHSDCCT-FBXUGWQNSA-NInChI: InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11-
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farnesyl diphosphateCAS号 : 13058-04-3 Compound CID : 11132720IUPAC Name: phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphateSMILES: C/C(=C/COP(=O)(OP(=O)(O)O)O)/CC/C=C(\CCC=C(C)C)/CInChIKey: VWFJDQUYCIWHTN-FBXUGWQNSA-NInChI: InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-
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2-oleoyl-LPACompound CID : 56947016IUPAC Name: {3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}phosphonic acidSMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COP(=O)(O)O)COInChIKey: ZOOLJLSXNRZLDH-KTKRTIGZSA-NInChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-
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BrP-LPACAS号 : 944313-05-7 Compound CID : 16725999IUPAC Name: [(3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]phosphonic acidSMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CC(P(=O)(O)O)Br)OInChIKey: HLVKVWDSLLFMSX-OYKVQYDMSA-NInChI: InChI=1S/C20H40BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h18-19,22H,2-17H2,1H3,(H2,24,25,26)/t18-,19?/m0/s1
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CpXCompound CID : 154733034IUPAC Name: (2R)-2-(diethylamino)-2-(2,3-dimethyl-1-benzofuran-7-yl)ethan-1-olSMILES: CCN([C@H](c1cccc2c1oc(c2C)C)CO)CCInChIKey: GJLKKMYIDLNMFF-HNNXBMFYSA-NInChI: InChI=1S/C16H23NO2/c1-5-17(6-2)15(10-18)14-9-7-8-13-11(3)12(4)19-16(13)14/h7-9,15,18H,5-6,10H2,1-4H3/t15-/m0/s1
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