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0
|
1 2244
|
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2 OpenBabel07101216402D
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3
|
|
|
4 21 21 0 0 0 0 0 0 0 0999 V2000
|
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|
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
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|
|
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
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|
|
45 13 19 1 0 0 0 0
|
|
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46 13 20 1 0 0 0 0
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47 M END
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48 > <PUBCHEM_COMPOUND_CID>
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|
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49 2244
|
|
|
50
|
|
|
51 > <PUBCHEM_COMPOUND_CANONICALIZED>
|
|
|
52 1
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|
|
53
|
|
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54 > <PUBCHEM_CACTVS_COMPLEXITY>
|
|
|
55 212
|
|
|
56
|
|
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57 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
|
|
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58 4
|
|
|
59
|
|
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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
|
|
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71
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|
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72 > <PUBCHEM_IUPAC_CAS_NAME>
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|
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73 2-acetyloxybenzoic acid
|
|
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74
|
|
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75 > <PUBCHEM_IUPAC_NAME>
|
|
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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 $$$$
|
