小分子
选项
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5-[(4-羧基苯基)亚甲基]-2-硫氧-3- [(3-三氟甲基)苯基-4-噻唑烷酮CAS号 : 307510-92-5(DMSO)分子式: C18H10F3NO3S2 分子量: 409.4SMILES: OC(=O)C1=CC=C(C=C1)\C=C/2SC(=S)N(C2=O)C3=CC=CC(=C3)C(F)(F)F
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Momelotinib (CYT387)CAS号 : 1056634-68-4(DMSO)分子式: C23H22N6O2 分子量: 414.46SMILES: O=C(NCC#N)C1=CC=C(C=C1)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4
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Ivacaftor (VX-770)CAS号 : 873054-44-5(DMSO)分子式: C24H28N2O3 分子量: 392.49SMILES: CC(C)(C)C1=CC(=C(NC(=O)C2=CNC3=C(C=CC=C3)C2=O)C=C1O)C(C)(C)C
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TAE684 (NVP-TAE684)CAS号 : 761439-42-3(DMSO)分子式: C30H40ClN7O3S 分子量: 614.2SMILES: COC1=C(NC2=NC=C(Cl)C(=N2)NC3=C(C=CC=C3)[S](=O)(=O)C(C)C)C=CC(=C1)N4CCC(CC4)N5CCN(C)CC5
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Tezacaftor (VX-661)CAS号 : 1152311-62-0(DMSO)分子式: C26H27F3N2O6 分子量: 520.5SMILES: CC(C)(CO)C1=CC2=CC(=C(F)C=C2[N]1CC(O)CO)NC(=O)C3(CC3)C4=CC=C5OC(F)(F)OC5=C4
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帕西替尼(SB1518)CAS号 : 937272-79-2(DMSO)分子式: C28H32N4O3 分子量: 472.58SMILES: C1CCN(C1)CCOC2=CC=C3NC4=NC=CC(=N4)C5=CC(=CC=C5)COC\C=C\COCC2=C3
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萨拉卡蒂尼(AZD0530)CAS号 : 379231-04-6(DMSO)分子式: C27H32ClN5O5 分子量: 542.03SMILES: CN1CCN(CCOC2=CC(=C3C(=NC=NC3=C2)NC4=C(Cl)C=CC5=C4OCO5)OC6CCOCC6)CC1
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非洛地平CAS号 : 72509-76-3(DMSO)分子式: C18H19Cl2NO4 分子量: 384.25SMILES: CCOC(=O)C1=C(C)NC(=C(C1C2=CC=CC(=C2Cl)Cl)C(=O)OC)C
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GLPG1837CAS号 : 1654725-02-6分子式: C16H20N4O3S 分子量: 348.42IUPAC Name: N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-5-carboxamideSMILES: CC1(CC2=C(C(O1)(C)C)SC(=C2C(=O)N)NC(=O)C3=CC=NN3)CInChIKey: GHTGYZMBQPXTCQ-UHFFFAOYSA-NInChI: InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
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GlyH 101CAS号 : 328541-79-3分子式: C19H15Br2N3O3 分子量: 493.15IUPAC Name: N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamideSMILES: C1=CC=C2C=C(C=CC2=C1)NCC(=O)NN=CC3=CC(=C(C(=C3O)Br)O)BrInChIKey: RMBDLOATEPYBSI-NUGSKGIGSA-NInChI: InChI=1S/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25)/b23-9+
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LDN 212854CAS号 : 1432597-26-6分子式: C25H22N6 分子量: 406.48IUPAC Name: 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolineSMILES: C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=C6C=CC=NC6=CC=C5)N=C3InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-NInChI: InChI=1S/C25H22N6/c1-3-21(22-4-2-10-27-24(22)5-1)23-16-29-31-17-19(15-28-25(23)31)18-6-8-20(9-7-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
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LDN 214117CAS号 : 1627503-67-6分子式: C25H29N3O3 分子量: 419.52IUPAC Name: 1-[4-[6-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazineSMILES: CC1=C(C=C(C=N1)C2=CC=C(C=C2)N3CCNCC3)C4=CC(=C(C(=C4)OC)OC)OCInChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-NInChI: InChI=1S/C25H29N3O3/c1-17-22(19-14-23(29-2)25(31-4)24(15-19)30-3)13-20(16-27-17)18-5-7-21(8-6-18)28-11-9-26-10-12-28/h5-8,13-16,26H,9-12H2,1-4H3