Name: AZ044
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212712132
Cas No:1800017-49-5
常用名:AZ044
IUPAC:(1r,4r)-4-[({6-[1-(cyclopropylmethyl)-2-oxo-1,2-dihydropyridin-4-yl]-1,3-benzothiazol-2-yl}amino)methyl]cyclohexane-1-carboxylic acid
IUPAC:(1r,4r)-4-[({6-[1-(cyclopropylmethyl)-2-oxo-1,2-dihydropyridin-4-yl]-1,3-benzothiazol-2-yl}amino)methyl]cyclohexane-1-carboxylic acid
InChI key:LCUPEZBPGVQFLN-JCNLHEQBSA-N

分子式:C24H27N3O3S
分子量:437.56
氢键供体数 (HBD):2
氢键受体数 (HBA):5
LogP:4.0303173
SMILES:OC(=O)[C@H]1CC[C@H](CNc2nc3ccc(cc3s2)-c2ccn(CC3CC3)c(=O)c2)CC1 |wU:3.2,wD:6.6,(-8.02,1.36,;-7.25,.03,;-8.02,-1.3,;-5.71,.03,;-4.94,1.36,;-3.4,1.36,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;7.59,-2.84,;8.92,-2.07,;10.26,-2.84,;10.26,-4.38,;11.59,-5.15,;11.59,-6.69,;12.36,-8.03,;10.82,-8.03,;8.92,-5.15,;8.92,-6.69,;7.59,-4.38,;-3.4,-1.3,;-4.94,-1.3,)|
SMILES:OC(=O)[C@H]1CC[C@H](CNc2nc3ccc(cc3s2)-c2ccn(CC3CC3)c(=O)c2)CC1 |wU:3.2,wD:6.6,(-8.02,1.36,;-7.25,.03,;-8.02,-1.3,;-5.71,.03,;-4.94,1.36,;-3.4,1.36,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;3.59,-.53,;4.92,.24,;6.26,-.53,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;7.59,-2.84,;8.92,-2.07,;10.26,-2.84,;10.26,-4.38,;11.59,-5.15,;11.59,-6.69,;12.36,-8.03,;10.82,-8.03,;8.92,-5.15,;8.92,-6.69,;7.59,-4.38,;-3.4,-1.3,;-4.94,-1.3,)|

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