59912452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 46 9 9 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 -1 14 -1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 7 8 13 14 25 25 25 17 30 18 31 19 32 20 33 17 18 19 20 15 26 27 16 28 29 34 35 36 37 38 39 21 22 23 24 40 41 42 43 44 45 46 47 48 49 50 51 6 6 6 6 2 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 4.6389 6.371 5.505 3.673 5.1389 4.1389 5.6049 4.8978 2 6.6389 4.1392 7.2779 3.7729 4.3801 2.9069 4.293 2.7071 5.6389 3.639 6.5708 2 5.1389 2.6391 7.2779 5.505 3.1624 3.4629 3.9417 4.8185 3.2346 4.8289 4.4489 5.7653 2.5969 2.3699 3.2169 3.6754 4.239 4.9107 2.4384 1.5616 1.5616 4.602 4.8289 5.6759 2.6393 2.0191 2.639 6.8395 7.7163 7.7163 0 1 1.5 0.2588 -0.866 0.866 -0.2588 0.9659 -0.7072 -1.732 2.5981 0.7071 -0.5 -0.9659 -1 -1.9621 0 -1.732 1.7321 0 0.7072 -2.5981 1.7324 -0.7071 0.5 -0.3922 -1.0369 -1.4043 -0.5275 0.6972 -1.403 1.403 -0.8577 -0.463 -1.31 -1.5369 -1.9081 -2.5798 -2.0161 1.1456 1.1456 0.2688 -2.2881 -3.135 -2.9081 2.3524 1.7325 1.1124 -1.1455 -1.1455 -0.2687 -2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 223 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E2703D80000000000008000000000000000000000000000000000000000000000000041A000008000000008080000208000002000800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/4C2H4O2.2C2H5.BF2.O.Pd/c4*1-2(3)4;2*1-2;2-1-3;;/h4*1H3,(H,3,4);2*1H2,2H3;;;/q;;;;2*-1;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BJECYPHRGPRAPS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.06727 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H26BF2O9Pd-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](F)F.C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=[Pd] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](F)F.C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=[Pd] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.06727 25 0 0 0 0 0 0 0 8 -1