Mercurial > repos > bgruening > openbabel_change_title
view test-data/CID2244_with_spectrophore.sdf @ 2:e7ddeea866df draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 78ac0521d7df684e96c1b9c1ba2a17b02e681608
author | bgruening |
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date | Sat, 20 May 2017 20:02:10 -0400 |
parents | fd7097abe45a |
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2244 OpenBabel07101216402D 21 21 0 0 0 0 0 0 0 0999 V2000 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2244 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 212 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 4 > <PUBCHEM_CACTVS_HBOND_DONOR> 1 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 3 > <PUBCHEM_CACTVS_SUBSKEYS> AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 2-acetoxybenzoic acid > <PUBCHEM_IUPAC_CAS_NAME> 2-acetyloxybenzoic acid > <PUBCHEM_IUPAC_NAME> 2-acetyloxybenzoic acid > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 2-acetyloxybenzoic acid > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 2-acetoxybenzoic acid > <PUBCHEM_IUPAC_INCHI> InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) > <PUBCHEM_IUPAC_INCHIKEY> BSYNRYMUTXBXSQ-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> 1.2 > <PUBCHEM_EXACT_MASS> 180.042259 > <PUBCHEM_MOLECULAR_FORMULA> C9H8O4 > <PUBCHEM_MOLECULAR_WEIGHT> 180.15742 > <PUBCHEM_OPENEYE_CAN_SMILES> CC(=O)OC1=CC=CC=C1C(=O)O > <PUBCHEM_OPENEYE_ISO_SMILES> CC(=O)OC1=CC=CC=C1C(=O)O > <PUBCHEM_CACTVS_TPSA> 63.6 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 180.042259 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 > <PUBCHEM_BONDANNOTATIONS> 5 6 8 5 7 8 6 8 8 7 9 8 8 10 8 9 10 8 > <Hydrogen-bond donors> 1 > <InChI key> BSYNRYMUTXBXSQ-UHFFFAOYSA-N > <logP> 1.3101 > <Polar surface area> 63.6 > <Number of heavy atoms> 13 > <Molecular weight> 180.15742 > <InChI> InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) > <Spectrophores(TM)> -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 > <Number of rings> 1 > <Canonical SMILES> CC(=O)Oc1ccccc1C(=O)O > <Molecular refractivity> 44.9003 > <Hydrogen-bond acceptors> 4 > <Rotatable bonds> 3 $$$$