Mercurial > repos > bgruening > openbabel_multi_obgrep
comparison test-data/CID2244_with_spectrophore.sdf @ 0:9af19e769427 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 08:37:09 -0400 |
| parents | |
| children |
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| -1:000000000000 | 0:9af19e769427 |
|---|---|
| 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 $$$$ |