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概要配置情報関連するPDBエントリー

SZI

概要
表記:[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
組成式:C17 H14 B F6 N2 O3 S
電荷:0
化学式量:451.171 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.7[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-tris(oxidanyl)boron

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C17H14BF6N2O3S/c19-16(20,21)11-6-5-10(12(7-11)17(22,23)24)8-26-14-4-2-1-3-13(14)25-15(26)30-9-18(27,28)29/h1-7,27-29H,8-9H2
InChIKeyInChI1.06KHOQXIARLAATHE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILESCACTVS3.385O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7B(CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F)(O)(O)O
SMILESOpenEye OEToolkits2.0.7B(CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(F)F)C(F)(F)F)(O)(O)O

227344

件を2024-11-13に公開中

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