小分子和化合物库
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他尔奈坦CAS号 : 174636-32-9 Compound CID : 5311424分子式: C25H22N2O2 分子量: 382.45IUPAC Name: 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamideSMILES: CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OInChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-NInChI: InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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钙离子载体 A23187CAS号 : 52665-69-7 Compound CID : 11957499分子式: C29H37N3O6 分子量: 523.62IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acidSMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NCInChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-NInChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
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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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FK 888,NK1拮抗剂CAS号 : 138449-07-7 Compound CID : 107967分子式: C36H36N4O4 分子量: 588.69IUPAC Name: (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamideSMILES: CN1C=C(C2=CC=CC=C21)C(=O)N3CC(CC3C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)OInChIKey: BFNKQTIJVFGCKQ-PDJGWCFMSA-NInChI: InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1
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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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