Mercurial > repos > bgruening > openbabel_remsmall
comparison test-data/CID2244_with_spectrophore.sdf @ 0:2704d4017b13 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author | bgruening |
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date | Sat, 20 May 2017 08:39:53 -0400 |
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-1:000000000000 | 0:2704d4017b13 |
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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 $$$$ |