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概要配置情報関連するPDBエントリー

8UC

概要
表記:(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile
組成式:C23 H20 F N5 O
電荷:0
化学式量:401.436 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.6(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1
InChIKeyInChI1.03QSHPRVNBDFMPTJ-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N
SMILESCACTVS3.385Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N
SMILESOpenEye OEToolkits2.0.6Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N

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件を2024-07-17に公開中

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