JTV-803 mesylate
HIT212712953
sdf文件结构编辑类似物检索
HIT ID: HIT212712953
Cas No: 247131-79-9
分子式: C23H31N5O6S
分子量: 505.59
常用名: JTV-803 mesylate
氢键受体数 (HBA): 8
氢键供体数 (HBD): 3
LogP: -0.0316629
IUPAC: 4-{[(2-carbamimidoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]methyl}-1-(pyridin-4-yl)piperidine-4-carboxylic acid; methanesulfonic acid
IUPAC: 4-{[(2-carbamimidoyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]methyl}-1-(pyridin-4-yl)piperidine-4-carboxylic acid; methanesulfonic acid
SMILES: CS(O)(=O)=O.NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
SMILES: CS(O)(=O)=O.NC(=N)N1CCc2ccc(OCC3(CCN(CC3)c3ccncc3)C(O)=O)cc2C1
InChI key: NOBZETMXGVAWIM-UHFFFAOYSA-N
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