Mercurial > repos > bgruening > openbabel_obgrep

comparison test-data/CID2244_with_spectrophore.sdf @ 0:b0311f002a5f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 8350bb3a632722c33bc91ec5238d47a536903729
author bgruening
date Sat, 20 May 2017 08:59:45 -0400
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-1:000000000000 0:b0311f002a5f
1 2244
2 OpenBabel07101216402D
3
4 21 21 0 0 0 0 0 0 0 0999 V2000
5 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26 1 5 1 0 0 0 0
27 1 12 1 0 0 0 0
28 2 11 1 0 0 0 0
29 2 21 1 0 0 0 0
30 3 11 2 0 0 0 0
31 4 12 2 0 0 0 0
32 5 6 1 0 0 0 0
33 5 7 2 0 0 0 0
34 6 8 2 0 0 0 0
35 6 11 1 0 0 0 0
36 7 9 1 0 0 0 0
37 7 14 1 0 0 0 0
38 8 10 1 0 0 0 0
39 8 15 1 0 0 0 0
40 9 10 2 0 0 0 0
41 9 16 1 0 0 0 0
42 10 17 1 0 0 0 0
43 12 13 1 0 0 0 0
44 13 18 1 0 0 0 0
45 13 19 1 0 0 0 0
46 13 20 1 0 0 0 0
47 M END
48 > <PUBCHEM_COMPOUND_CID>
49 2244
50
51 > <PUBCHEM_COMPOUND_CANONICALIZED>
52 1
53
54 > <PUBCHEM_CACTVS_COMPLEXITY>
55 212
56
57 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
58 4
59
60 > <PUBCHEM_CACTVS_HBOND_DONOR>
61 1
62
63 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
64 3
65
66 > <PUBCHEM_CACTVS_SUBSKEYS>
67 AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
68
69 > <PUBCHEM_IUPAC_OPENEYE_NAME>
70 2-acetoxybenzoic acid
71
72 > <PUBCHEM_IUPAC_CAS_NAME>
73 2-acetyloxybenzoic acid
74
75 > <PUBCHEM_IUPAC_NAME>
76 2-acetyloxybenzoic acid
77
78 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
79 2-acetyloxybenzoic acid
80
81 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
82 2-acetoxybenzoic acid
83
84 > <PUBCHEM_IUPAC_INCHI>
85 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
86
87 > <PUBCHEM_IUPAC_INCHIKEY>
88 BSYNRYMUTXBXSQ-UHFFFAOYSA-N
89
90 > <PUBCHEM_XLOGP3>
91 1.2
92
93 > <PUBCHEM_EXACT_MASS>
94 180.042259
95
96 > <PUBCHEM_MOLECULAR_FORMULA>
97 C9H8O4
98
99 > <PUBCHEM_MOLECULAR_WEIGHT>
100 180.15742
101
102 > <PUBCHEM_OPENEYE_CAN_SMILES>
103 CC(=O)OC1=CC=CC=C1C(=O)O
104
105 > <PUBCHEM_OPENEYE_ISO_SMILES>
106 CC(=O)OC1=CC=CC=C1C(=O)O
107
108 > <PUBCHEM_CACTVS_TPSA>
109 63.6
110
111 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
112 180.042259
113
114 > <PUBCHEM_TOTAL_CHARGE>
115 0
116
117 > <PUBCHEM_HEAVY_ATOM_COUNT>
118 13
119
120 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
121 0
122
123 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
124 0
125
126 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
127 0
128
129 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
130 0
131
132 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
133 0
134
135 > <PUBCHEM_COMPONENT_COUNT>
136 1
137
138 > <PUBCHEM_CACTVS_TAUTO_COUNT>
139 1
140
141 > <PUBCHEM_COORDINATE_TYPE>
142 1
143 5
144 255
145
146 > <PUBCHEM_BONDANNOTATIONS>
147 5 6 8
148 5 7 8
149 6 8 8
150 7 9 8
151 8 10 8
152 9 10 8
153
154 > <Hydrogen-bond donors>
155 1
156
157 > <InChI key>
158 BSYNRYMUTXBXSQ-UHFFFAOYSA-N
159
160 > <logP>
161 1.3101
162
163 > <Polar surface area>
164 63.6
165
166 > <Number of heavy atoms>
167 13
168
169 > <Molecular weight>
170 180.15742
171
172 > <InChI>
173 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
174
175 > <Spectrophores(TM)>
176 -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
177
178 > <Number of rings>
179 1
180
181 > <Canonical SMILES>
182 CC(=O)Oc1ccccc1C(=O)O
183
184 > <Molecular refractivity>
185 44.9003
186
187 > <Hydrogen-bond acceptors>
188 4
189
190 > <Rotatable bonds>
191 3
192
193 $$$$