1{ 2 "PC_Compounds": [ 3 { 4 "id": { 5 "id": { 6 "cid": 123164 7 } 8 }, 9 "atoms": { 10 "aid": [ 11 1, 12 2, 13 3 14 ], 15 "element": [ 16 6, 17 1, 18 1 19 ], 20 "radical": [ 21 { 22 "aid": 1, 23 "type": 1 24 } 25 ] 26 }, 27 "bonds": { 28 "aid1": [ 29 1, 30 1 31 ], 32 "aid2": [ 33 2, 34 3 35 ], 36 "order": [ 37 1, 38 1 39 ] 40 }, 41 "coords": [ 42 { 43 "type": [ 44 1, 45 5, 46 255 47 ], 48 "aid": [ 49 1, 50 2, 51 3 52 ], 53 "conformers": [ 54 { 55 "x": [ 56 2.5369, 57 3.0739, 58 2 59 ], 60 "y": [ 61 -0.155, 62 0.155, 63 0.155 64 ] 65 } 66 ] 67 } 68 ], 69 "charge": 0, 70 "props": [ 71 { 72 "urn": { 73 "label": "Compound", 74 "name": "Canonicalized", 75 "datatype": 5, 76 "release": "2011.04.04" 77 }, 78 "value": { 79 "ival": 1 80 } 81 }, 82 { 83 "urn": { 84 "label": "Compound Complexity", 85 "datatype": 7, 86 "implementation": "E_COMPLEXITY", 87 "version": "3.444", 88 "software": "Cactvs", 89 "source": "xemistry.com", 90 "release": "2016.09.28" 91 }, 92 "value": { 93 "fval": 0 94 } 95 }, 96 { 97 "urn": { 98 "label": "Count", 99 "name": "Hydrogen Bond Acceptor", 100 "datatype": 5, 101 "implementation": "E_NHACCEPTORS", 102 "version": "3.444", 103 "software": "Cactvs", 104 "source": "xemistry.com", 105 "release": "2016.09.28" 106 }, 107 "value": { 108 "ival": 0 109 } 110 }, 111 { 112 "urn": { 113 "label": "Count", 114 "name": "Hydrogen Bond Donor", 115 "datatype": 5, 116 "implementation": "E_NHDONORS", 117 "version": "3.444", 118 "software": "Cactvs", 119 "source": "xemistry.com", 120 "release": "2016.09.28" 121 }, 122 "value": { 123 "ival": 0 124 } 125 }, 126 { 127 "urn": { 128 "label": "Count", 129 "name": "Rotatable Bond", 130 "datatype": 5, 131 "implementation": "E_NROTBONDS", 132 "version": "3.444", 133 "software": "Cactvs", 134 "source": "xemistry.com", 135 "release": "2016.09.28" 136 }, 137 "value": { 138 "ival": 0 139 } 140 }, 141 { 142 "urn": { 143 "label": "Fingerprint", 144 "name": "SubStructure Keys", 145 "datatype": 16, 146 "parameters": "extended 2", 147 "implementation": "E_SCREEN", 148 "version": "3.444", 149 "software": "Cactvs", 150 "source": "xemistry.com", 151 "release": "2016.09.28" 152 }, 153 "value": { 154 "binary": "00000371000000000000000000000000000000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000" 155 } 156 }, 157 { 158 "urn": { 159 "label": "IUPAC Name", 160 "name": "Allowed", 161 "datatype": 1, 162 "version": "2.2.0", 163 "software": "LexiChem", 164 "source": "openeye.com", 165 "release": "2016.09.28" 166 }, 167 "value": { 168 "sval": "$l^{2}-carbane" 169 } 170 }, 171 { 172 "urn": { 173 "label": "IUPAC Name", 174 "name": "CAS-like Style", 175 "datatype": 1, 176 "version": "2.2.0", 177 "software": "LexiChem", 178 "source": "openeye.com", 179 "release": "2016.09.28" 180 }, 181 "value": { 182 "sval": "$l^{2}-carbane" 183 } 184 }, 185 { 186 "urn": { 187 "label": "IUPAC Name", 188 "name": "Preferred", 189 "datatype": 1, 190 "version": "2.2.0", 191 "software": "LexiChem", 192 "source": "openeye.com", 193 "release": "2016.09.28" 194 }, 195 "value": { 196 "sval": "$l^{2}-carbane" 197 } 198 }, 199 { 200 "urn": { 201 "label": "IUPAC Name", 202 "name": "Systematic", 203 "datatype": 1, 204 "version": "2.2.0", 205 "software": "LexiChem", 206 "source": "openeye.com", 207 "release": "2016.09.28" 208 }, 209 "value": { 210 "sval": "$l^{2}-carbane" 211 } 212 }, 213 { 214 "urn": { 215 "label": "IUPAC Name", 216 "name": "Traditional", 217 "datatype": 1, 218 "version": "2.2.0", 219 "software": "LexiChem", 220 "source": "openeye.com", 221 "release": "2016.09.28" 222 }, 223 "value": { 224 "sval": "$l^{2}-carbane" 225 } 226 }, 227 { 228 "urn": { 229 "label": "InChI", 230 "name": "Standard", 231 "datatype": 1, 232 "version": "1.0.4", 233 "software": "InChI", 234 "source": "iupac.org", 235 "release": "2016.09.28" 236 }, 237 "value": { 238 "sval": "InChI=1S/CH2/h1H2" 239 } 240 }, 241 { 242 "urn": { 243 "label": "InChIKey", 244 "name": "Standard", 245 "datatype": 1, 246 "version": "1.0.4", 247 "software": "InChI", 248 "source": "iupac.org", 249 "release": "2016.09.28" 250 }, 251 "value": { 252 "sval": "HZVOZRGWRWCICA-UHFFFAOYSA-N" 253 } 254 }, 255 { 256 "urn": { 257 "label": "Log P", 258 "name": "XLogP3-AA", 259 "datatype": 7, 260 "version": "3.0", 261 "source": "sioc-ccbg.ac.cn", 262 "release": "2016.09.28" 263 }, 264 "value": { 265 "fval": 0.6 266 } 267 }, 268 { 269 "urn": { 270 "label": "Mass", 271 "name": "Exact", 272 "datatype": 7, 273 "version": "2.1", 274 "software": "PubChem", 275 "source": "ncbi.nlm.nih.gov", 276 "release": "2016.09.28" 277 }, 278 "value": { 279 "fval": 14.016 280 } 281 }, 282 { 283 "urn": { 284 "label": "Molecular Formula", 285 "datatype": 1, 286 "version": "2.1", 287 "software": "PubChem", 288 "source": "ncbi.nlm.nih.gov", 289 "release": "2016.09.28" 290 }, 291 "value": { 292 "sval": "CH2" 293 } 294 }, 295 { 296 "urn": { 297 "label": "Molecular Weight", 298 "datatype": 7, 299 "version": "2.1", 300 "software": "PubChem", 301 "source": "ncbi.nlm.nih.gov", 302 "release": "2016.09.28" 303 }, 304 "value": { 305 "fval": 14.027 306 } 307 }, 308 { 309 "urn": { 310 "label": "SMILES", 311 "name": "Canonical", 312 "datatype": 1, 313 "version": "1.9.0", 314 "software": "OEChem", 315 "source": "openeye.com", 316 "release": "2016.09.28" 317 }, 318 "value": { 319 "sval": "[CH2]" 320 } 321 }, 322 { 323 "urn": { 324 "label": "SMILES", 325 "name": "Isomeric", 326 "datatype": 1, 327 "version": "1.9.0", 328 "software": "OEChem", 329 "source": "openeye.com", 330 "release": "2016.09.28" 331 }, 332 "value": { 333 "sval": "[CH2]" 334 } 335 }, 336 { 337 "urn": { 338 "label": "Topological", 339 "name": "Polar Surface Area", 340 "datatype": 7, 341 "implementation": "E_TPSA", 342 "version": "3.444", 343 "software": "Cactvs", 344 "source": "xemistry.com", 345 "release": "2016.09.28" 346 }, 347 "value": { 348 "fval": 0 349 } 350 }, 351 { 352 "urn": { 353 "label": "Weight", 354 "name": "MonoIsotopic", 355 "datatype": 7, 356 "version": "2.1", 357 "software": "PubChem", 358 "source": "ncbi.nlm.nih.gov", 359 "release": "2016.09.28" 360 }, 361 "value": { 362 "fval": 14.016 363 } 364 } 365 ], 366 "count": { 367 "heavy_atom": 1, 368 "atom_chiral": 0, 369 "atom_chiral_def": 0, 370 "atom_chiral_undef": 0, 371 "bond_chiral": 0, 372 "bond_chiral_def": 0, 373 "bond_chiral_undef": 0, 374 "isotope_atom": 0, 375 "covalent_unit": 1, 376 "tautomers": 1 377 } 378 } 379 ] 380} 381