1{
2  "PC_Compounds": [
3    {
4      "id": {
5        "id": {
6          "cid": 6857552
7        }
8      },
9      "atoms": {
10        "aid": [
11          1,
12          2,
13          3,
14          4,
15          5,
16          6,
17          7,
18          8,
19          9,
20          10,
21          11,
22          12,
23          13,
24          14
25        ],
26        "element": [
27          8,
28          8,
29          8,
30          7,
31          6,
32          6,
33          6,
34          1,
35          1,
36          1,
37          1,
38          1,
39          1,
40          1
41        ],
42        "charge": [
43          {
44            "aid": 2,
45            "value": -1
46          },
47          {
48            "aid": 4,
49            "value": 1
50          }
51        ]
52      },
53      "bonds": {
54        "aid1": [
55          1,
56          1,
57          2,
58          3,
59          4,
60          4,
61          4,
62          4,
63          5,
64          5,
65          5,
66          6,
67          6
68        ],
69        "aid2": [
70          6,
71          14,
72          7,
73          7,
74          5,
75          11,
76          12,
77          13,
78          6,
79          7,
80          8,
81          9,
82          10
83        ],
84        "order": [
85          1,
86          1,
87          1,
88          2,
89          1,
90          1,
91          1,
92          1,
93          1,
94          1,
95          1,
96          1,
97          1
98        ]
99      },
100      "stereo": [
101        {
102          "tetrahedral": {
103            "center": 5,
104            "above": 4,
105            "top": 6,
106            "bottom": 7,
107            "below": 8,
108            "parity": 3,
109            "type": 1
110          }
111        }
112      ],
113      "coords": [
114        {
115          "type": [
116            1,
117            5,
118            255
119          ],
120          "aid": [
121            1,
122            2,
123            3,
124            4,
125            5,
126            6,
127            7,
128            8,
129            9,
130            10,
131            11,
132            12,
133            13,
134            14
135          ],
136          "conformers": [
137            {
138              "x": [
139                4.269,
140                5.135,
141                4.269,
142                2.5369,
143                3.403,
144                3.403,
145                4.269,
146                3.403,
147                2.7924,
148                3.1909,
149                2,
150                2.2269,
151                2.8469,
152                4.269
153              ],
154              "y": [
155                -1.19,
156                0.31,
157                1.81,
158                0.81,
159                0.31,
160                -0.69,
161                0.81,
162                0.93,
163                -0.5823,
164                -1.2726,
165                1.12,
166                0.2731,
167                1.3469,
168                -1.81
169              ],
170              "style": {
171                "annotation": [
172                  3
173                ],
174                "aid1": [
175                  5
176                ],
177                "aid2": [
178                  4
179                ]
180              }
181            }
182          ]
183        }
184      ],
185      "charge": 0,
186      "props": [
187        {
188          "urn": {
189            "label": "Compound",
190            "name": "Canonicalized",
191            "datatype": 5,
192            "release": "2011.04.04"
193          },
194          "value": {
195            "ival": 1
196          }
197        },
198        {
199          "urn": {
200            "label": "Compound Complexity",
201            "datatype": 7,
202            "implementation": "E_COMPLEXITY",
203            "version": "3.444",
204            "software": "Cactvs",
205            "source": "xemistry.com",
206            "release": "2016.09.28"
207          },
208          "value": {
209            "fval": 67.1
210          }
211        },
212        {
213          "urn": {
214            "label": "Count",
215            "name": "Hydrogen Bond Acceptor",
216            "datatype": 5,
217            "implementation": "E_NHACCEPTORS",
218            "version": "3.444",
219            "software": "Cactvs",
220            "source": "xemistry.com",
221            "release": "2016.09.28"
222          },
223          "value": {
224            "ival": 3
225          }
226        },
227        {
228          "urn": {
229            "label": "Count",
230            "name": "Hydrogen Bond Donor",
231            "datatype": 5,
232            "implementation": "E_NHDONORS",
233            "version": "3.444",
234            "software": "Cactvs",
235            "source": "xemistry.com",
236            "release": "2016.09.28"
237          },
238          "value": {
239            "ival": 2
240          }
241        },
242        {
243          "urn": {
244            "label": "Count",
245            "name": "Rotatable Bond",
246            "datatype": 5,
247            "implementation": "E_NROTBONDS",
248            "version": "3.444",
249            "software": "Cactvs",
250            "source": "xemistry.com",
251            "release": "2016.09.28"
252          },
253          "value": {
254            "ival": 1
255          }
256        },
257        {
258          "urn": {
259            "label": "Fingerprint",
260            "name": "SubStructure Keys",
261            "datatype": 16,
262            "parameters": "extended 2",
263            "implementation": "E_SCREEN",
264            "version": "3.444",
265            "software": "Cactvs",
266            "source": "xemistry.com",
267            "release": "2016.09.28"
268          },
269          "value": {
270            "binary": "0000037180423000000000000000000000000000000000000000000000000000000000000000001E00100800000828E180060008004002000800009008000000000000000000818000000210040000000040000130000000000000000000000000000000000000000000000000000000000000"
271          }
272        },
273        {
274          "urn": {
275            "label": "IUPAC Name",
276            "name": "Allowed",
277            "datatype": 1,
278            "version": "2.2.0",
279            "software": "LexiChem",
280            "source": "openeye.com",
281            "release": "2016.09.28"
282          },
283          "value": {
284            "sval": "2-azaniumyl-3-hydroxy-propanoate"
285          }
286        },
287        {
288          "urn": {
289            "label": "IUPAC Name",
290            "name": "CAS-like Style",
291            "datatype": 1,
292            "version": "2.2.0",
293            "software": "LexiChem",
294            "source": "openeye.com",
295            "release": "2016.09.28"
296          },
297          "value": {
298            "sval": "2-ammonio-3-hydroxypropanoate"
299          }
300        },
301        {
302          "urn": {
303            "label": "IUPAC Name",
304            "name": "Preferred",
305            "datatype": 1,
306            "version": "2.2.0",
307            "software": "LexiChem",
308            "source": "openeye.com",
309            "release": "2016.09.28"
310          },
311          "value": {
312            "sval": "2-azaniumyl-3-hydroxypropanoate"
313          }
314        },
315        {
316          "urn": {
317            "label": "IUPAC Name",
318            "name": "Systematic",
319            "datatype": 1,
320            "version": "2.2.0",
321            "software": "LexiChem",
322            "source": "openeye.com",
323            "release": "2016.09.28"
324          },
325          "value": {
326            "sval": "2-azaniumyl-3-oxidanyl-propanoate"
327          }
328        },
329        {
330          "urn": {
331            "label": "IUPAC Name",
332            "name": "Traditional",
333            "datatype": 1,
334            "version": "2.2.0",
335            "software": "LexiChem",
336            "source": "openeye.com",
337            "release": "2016.09.28"
338          },
339          "value": {
340            "sval": "2-ammonio-3-hydroxy-propionate"
341          }
342        },
343        {
344          "urn": {
345            "label": "InChI",
346            "name": "Standard",
347            "datatype": 1,
348            "version": "1.0.4",
349            "software": "InChI",
350            "source": "iupac.org",
351            "release": "2016.09.28"
352          },
353          "value": {
354            "sval": "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)"
355          }
356        },
357        {
358          "urn": {
359            "label": "InChIKey",
360            "name": "Standard",
361            "datatype": 1,
362            "version": "1.0.4",
363            "software": "InChI",
364            "source": "iupac.org",
365            "release": "2016.09.28"
366          },
367          "value": {
368            "sval": "MTCFGRXMJLQNBG-UHFFFAOYSA-N"
369          }
370        },
371        {
372          "urn": {
373            "label": "Log P",
374            "name": "XLogP3",
375            "datatype": 7,
376            "version": "3.0",
377            "source": "sioc-ccbg.ac.cn",
378            "release": "2016.09.28"
379          },
380          "value": {
381            "fval": -2.4
382          }
383        },
384        {
385          "urn": {
386            "label": "Mass",
387            "name": "Exact",
388            "datatype": 7,
389            "version": "2.1",
390            "software": "PubChem",
391            "source": "ncbi.nlm.nih.gov",
392            "release": "2016.09.28"
393          },
394          "value": {
395            "fval": 105.043
396          }
397        },
398        {
399          "urn": {
400            "label": "Molecular Formula",
401            "datatype": 1,
402            "version": "2.1",
403            "software": "PubChem",
404            "source": "ncbi.nlm.nih.gov",
405            "release": "2016.09.28"
406          },
407          "value": {
408            "sval": "C3H7NO3"
409          }
410        },
411        {
412          "urn": {
413            "label": "Molecular Weight",
414            "datatype": 7,
415            "version": "2.1",
416            "software": "PubChem",
417            "source": "ncbi.nlm.nih.gov",
418            "release": "2016.09.28"
419          },
420          "value": {
421            "fval": 105.093
422          }
423        },
424        {
425          "urn": {
426            "label": "SMILES",
427            "name": "Canonical",
428            "datatype": 1,
429            "version": "1.9.0",
430            "software": "OEChem",
431            "source": "openeye.com",
432            "release": "2016.09.28"
433          },
434          "value": {
435            "sval": "C(C(C(=O)[O-])[NH3+])O"
436          }
437        },
438        {
439          "urn": {
440            "label": "SMILES",
441            "name": "Isomeric",
442            "datatype": 1,
443            "version": "1.9.0",
444            "software": "OEChem",
445            "source": "openeye.com",
446            "release": "2016.09.28"
447          },
448          "value": {
449            "sval": "C(C(C(=O)[O-])[NH3+])O"
450          }
451        },
452        {
453          "urn": {
454            "label": "Topological",
455            "name": "Polar Surface Area",
456            "datatype": 7,
457            "implementation": "E_TPSA",
458            "version": "3.444",
459            "software": "Cactvs",
460            "source": "xemistry.com",
461            "release": "2016.09.28"
462          },
463          "value": {
464            "fval": 88
465          }
466        },
467        {
468          "urn": {
469            "label": "Weight",
470            "name": "MonoIsotopic",
471            "datatype": 7,
472            "version": "2.1",
473            "software": "PubChem",
474            "source": "ncbi.nlm.nih.gov",
475            "release": "2016.09.28"
476          },
477          "value": {
478            "fval": 105.043
479          }
480        }
481      ],
482      "count": {
483        "heavy_atom": 7,
484        "atom_chiral": 1,
485        "atom_chiral_def": 0,
486        "atom_chiral_undef": 1,
487        "bond_chiral": 0,
488        "bond_chiral_def": 0,
489        "bond_chiral_undef": 0,
490        "isotope_atom": 0,
491        "covalent_unit": 1,
492        "tautomers": 1
493      }
494    }
495  ]
496}
497