Mercurial > repos > bgruening > openbabel
comparison modify/test-data/ob_genprop_on_CID2244.tabular @ 0:527ecd2fc500 draft
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| author | bgruening |
|---|---|
| date | Thu, 15 Aug 2013 03:25:06 -0400 |
| parents | |
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| -1:000000000000 | 0:527ecd2fc500 |
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| 1 Hydrogen-bond donors InChI key logP Polar surface area Number of heavy atoms Molecular weight InChI Spectrophores(TM) Number of rings Canonical SMILES Molecular refractivity Hydrogen-bond acceptors Rotatable bonds | |
| 2 1 BSYNRYMUTXBXSQ-UHFFFAOYSA-N 1.3101 63.6 13 180.15742 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) -1.454, -1.106, -1.162, 0.285, 0.369, 1.008, 0.144, -0.956, 0.133, 0.883, 1.828, 0.029, -1.312, -1.424, -1.287, -0.644, 0.59, 0.746, -0.127, 0.535, 0.368, 0.93, 1.721, -0.097, -1.591, -0.888, -1.332, 0.013, 0.889, 0.249, -0.343, -0.346, -0.047, 1.471, 1.595, 0.329, -1.101, -1.186, 0.953, 0.953, -0.644, -0.653, -1.136, 1.547, 0.533, -0.262, -0.274, 1.27 1 CC(=O)Oc1ccccc1C(=O)O 44.9003 4 3 |