diff test-data/CID2244_with_spectrophore.sdf @ 0:fd7097abe45a draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:36:52 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID2244_with_spectrophore.sdf	Sat May 20 08:36:52 2017 -0400
@@ -0,0 +1,193 @@
+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
+
+$$$$