小分子和化合物库
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L-655,708,苯二氮卓类反向激动剂CAS号 : 130477-52-0 Compound CID : 5311203分子式: C18H19N3O4 分子量: 341.37IUPAC Name: ethyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylateSMILES: CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OCInChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-NInChI: InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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Torkinib (PP242)CAS号 : 1092351-67-1(DMSO)分子式: C16H16N6O 分子量: 308.34SMILES: CC(C)[N]1N=C(C2=CC3=C([NH]2)C=CC(=C3)O)C4=C(N)N=CN=C14
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氟马西尼CAS号 : 78755-81-4(DMSO)分子式: C15H14FN3O3 分子量: 303.29SMILES: CCOC(=O)C1=C2CN(C)C(=O)C3=CC(=CC=C3[N]2C=N1)F
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PP242,mTOR抑制剂CAS号 : 1092351-67-1 Compound CID : 135565635分子式: C16H16N6O 分子量: 308.34IUPAC Name: 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-olSMILES: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)NInChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-NInChI: InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
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右旋比扣扣灵碱分子式: C20H17NO6 分子量: 367.35IUPAC Name: (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-oneSMILES: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3InChIKey: IYGYMKDQCDOMRE-ZWKOTPCHSA-NInChI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/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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氟马西尼CAS号 : 78755-81-4 Compound CID : 3373分子式: C15H14FN3O3 分子量: 303.29IUPAC Name: ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylateSMILES: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)CInChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-NInChI: InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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TP 003,GABAA部分激动剂CAS号 : 628690-75-5 Compound CID : 10001434分子式: C23H16F3N3O 分子量: 407.39IUPAC Name: 5-fluoro-2-[2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrileSMILES: CC(C)(C1=C(C2=NC=C(N2C=C1)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)F)C#N)F)OInChIKey: SJMMDWXJSSJHOQ-UHFFFAOYSA-NInChI: InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
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Ro 15-4513,苯二氮卓类部分反向激动剂CAS号 : 91917-65-6 Compound CID : 5081分子式: C15H14N6O3 分子量: 326.31IUPAC Name: ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylateSMILES: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])CInChIKey: CFSOJZTUTOQNIA-UHFFFAOYSA-NInChI: InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
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奥西普隆CAS号 : 96604-21-6 Compound CID : 216456分子式: C17H11N5O 分子量: 301.3IUPAC Name: pyridin-2-yl-(7-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methanoneSMILES: C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4InChIKey: OQJFBUOFGHPMSR-UHFFFAOYSA-NInChI: InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
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