BMS-247243
HIT212714731
sdf文件结构编辑类似物检索
HIT ID: HIT212714731
Cas No: 307316-55-8
分子式: C36H41Cl2N5O8S3
分子量: 838.83
常用名: BMS-247243
氢键受体数 (HBA): 8
氢键供体数 (HBD): 2
LogP: -7.0309386
IUPAC: 4-{3-[4-({[(6R,7R)-2-carboxylato-7-[2-({4-[(1E)-2-[(carboxylatomethyl)carbamoyl]eth-1-en-1-yl]-2,5-dichlorophenyl}sulfanyl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2,6-dimethylpyridin-1-ium-1-yl]propyl}-4-methylmorpholin-4-ium
IUPAC: 4-{3-[4-({[(6R,7R)-2-carboxylato-7-[2-({4-[(1E)-2-[(carboxylatomethyl)carbamoyl]eth-1-en-1-yl]-2,5-dichlorophenyl}sulfanyl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-2,6-dimethylpyridin-1-ium-1-yl]propyl}-4-methylmorpholin-4-ium
SMILES: Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc2cc(Cl)c(\C=C\C(=O)NCC([O-])=O)cc2Cl)C3=O)C([O-])=O)cc(C)[n+]1CCC[N+]1(C)CCOCC1 |t:6|
SMILES: Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc2cc(Cl)c(\C=C\C(=O)NCC([O-])=O)cc2Cl)C3=O)C([O-])=O)cc(C)[n+]1CCC[N+]1(C)CCOCC1 |t:6|
InChI key: MOYDKLWHWUTKTI-LDCQLTLFSA-N
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