小分子和化合物库
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GSK2606414,PERK抑制剂CAS号 : 1337531-36-8 Compound CID : 53469448分子式: C24H20F3N5O 分子量: 451.44IUPAC Name: 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanoneSMILES: CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)C(F)(F)FInChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-NInChI: InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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CI 1020,ETA拮抗剂CAS号 : 162256-50-0 Compound CID : 9870830分子式: C28H26O9 分子量: 506.5IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-oneSMILES: COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OC)OC)OC)OInChIKey: PWIPORDFWDZCJG-UHFFFAOYSA-NInChI: InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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A 127722,ETA拮抗剂CAS号 : 195704-72-4 Compound CID : 159594分子式: C29H38N2O6 分子量: 510.62IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acidSMILES: CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-NInChI: InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
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7-Cl-O-Nec1CAS号 : 852391-15-2(DMSO)分子式: C13H12ClN3O2 分子量: 277.71SMILES: CN1C(=O)NC(CC2=C[NH]C3=C(Cl)C=CC=C23)C1=O
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Macitentan (ACT 064992)CAS号 : 441798-33-0(DMSO)分子式: C19H20Br2N6O4S 分子量: 588.27SMILES: CCCN[S](=O)(=O)NC1=NC=NC(=C1C2=CC=C(Br)C=C2)OCCOC3=NC=C(Br)C=N3
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Necrostatin-1CAS号 : 4311-88-0(DMSO)分子式: C13H13N3OS 分子量: 259.33SMILES: CN1C(=O)C(CC2=C[NH]C3=CC=CC=C23)NC1=S
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Ponatinib (AP24534)CAS号 : 943319-70-8(DMSO)分子式: C29H27F3N6O 分子量: 532.56SMILES: CN1CCN(CC1)CC2=C(C=C(NC(=O)C3=CC(=C(C)C=C3)C#CC4=CN=C5C=CC=N[N]45)C=C2)C(F)(F)F
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Tozasertib (VX-680, MK-0457)CAS号 : 639089-54-6(DMSO)分子式: C23H28N8OS 分子量: 464.59SMILES: CN1CCN(CC1)C2=NC(=NC(=C2)NC3=N[NH]C(=C3)C)SC4=CC=C(NC(=O)C5CC5)C=C4
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Zibotentan (ZD4054)CAS号 : 186497-07-4(DMSO)分子式: C19H16N6O4S 分子量: 424.43SMILES: COC1=NC(=CN=C1N[S](=O)(=O)C2=CC=CN=C2C3=CC=C(C=C3)C4=NN=CO4)C
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安贝生坦CAS号 : 177036-94-1(DMSO)分子式: C22H22N2O4 分子量: 378.42SMILES: COC(C(OC1=NC(=CC(=N1)C)C)C(O)=O)(C2=CC=CC=C2)C3=CC=CC=C3
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GSK481CAS号 : 1622849-58-4 Compound CID : 90351311分子式: C21H19N3O4 分子量: 377.39IUPAC Name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamideSMILES: CN1C2=CC=CC=C2OCC(C1=O)NC(=O)C3=NOC(=C3)CC4=CC=CC=C4InChIKey: KNOUWGGQMADIBV-KRWDZBQOSA-NInChI: InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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BQ-123CAS号 : 136553-81-6 Compound CID : 443289分子式: C31H42N6O7 分子量: 610.7IUPAC Name: 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acidSMILES: CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43InChIKey: VYCMAAOURFJIHD-PJNXIOHISA-NInChI: InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
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