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小分子和化合物库
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芹菜素分子式: C15H10O5 分子量: 270.24IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OInChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-NInChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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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 Compound CID : 1554208分子式: C18H10F3NO3S2 分子量: 409.4IUPAC Name: 4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acidSMILES: C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)FInChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-NInChI: InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-
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(S)-AMPACAS号 : 83643-88-3分子式: C7H10N2O4 分子量: 186.17IUPAC Name: (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acidSMILES: CC1=C(C(=O)NO1)CC(C(=O)O)NInChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-NInChI: InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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PPQ 102,CFTR氯离子通道抑制剂CAS号 : 931706-15-9 Compound CID : 16016583分子式: C26H22N4O3 分子量: 438.48IUPAC Name: 12,14-dimethyl-9-(5-methylfuran-2-yl)-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dioneSMILES: CC1=CC=C(O1)C2C3=C4C(=C(N3C5=CC=CC=C5N2)C6=CC=CC=C6)C(=O)N(C(=O)N4C)CInChIKey: MNOOVRNGPIWJDI-UHFFFAOYSA-NInChI: InChI=1S/C26H22N4O3/c1-15-13-14-19(33-15)21-24-23-20(25(31)29(3)26(32)28(23)2)22(16-9-5-4-6-10-16)30(24)18-12-8-7-11-17(18)27-21/h4-14,21,27H,1-3H3
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Ivacaftor-d18CAS号 : 1413431-05-6 Compound CID : 16220172分子式: C24H10D18N2O3 分子量: 410.6IUPAC Name: N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamideSMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)CInChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-NInChI: InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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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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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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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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Lumacaftor (VX-809)CAS号 : 936727-05-8(DMSO)分子式: C24H18F2N2O5 分子量: 452.41SMILES: CC1=C(N=C(NC(=O)C2(CC2)C3=CC4=C(OC(F)(F)O4)C=C3)C=C1)C5=CC=CC(=C5)C(O)=O
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格列本脲CAS号 : 10238-21-8(DMSO)分子式: C23H28ClN3O5S 分子量: 494SMILES: COC1=C(C=C(Cl)C=C1)C(=O)NCCC2=CC=C(C=C2)[S](=O)(=O)NC(=O)NC3CCCCC3
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芹菜素CAS号 : 520-36-5(DMSO)分子式: C15H10O5 分子量: 270.24SMILES: OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(O)C=C3O
![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](https://mgt-cn248-dev.env.aladdin-e.com/media/catalog/product/cache/ad749d2b3d22cf8c01ccf166d5754002/C/1/C169456.png)
![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](https://mgt-cn248-dev.env.aladdin-e.com/media/catalog/product/cache/ad749d2b3d22cf8c01ccf166d5754002/C/4/C408961.png)
