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靶点和通路相关化合物筛选库
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艾替伏辛（HOE 36-801）CAS号 : 21715-46-8 Compound CID : 135413553分子式: C17H17ClN2O 分子量: 300.78IUPAC Name: 6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imineSMILES: CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3InChIKey: IBYCYJFUEJQSMK-UHFFFAOYSA-NInChI: InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)
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曲地匹坦（Tradipitant）CAS号 : 622370-35-8 Compound CID : 9916461分子式: C28H16ClF6N5O 分子量: 587.903IUPAC Name: [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanoneSMILES: C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)ClInChIKey: CAVRKWRKTNINFF-UHFFFAOYSA-NInChI: InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
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TanomastatCAS号 : 179545-77-8分子式: C23H19ClO3S 分子量: 410.92IUPAC Name: (2S)-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acidSMILES: C1=CC=C(C=C1)SC[C@@H](CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)OInChIKey: JXAGDPXECXQWBC-LJQANCHMSA-NInChI: InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
