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|
310925076
-OEChem-07211613022D
37 38 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 17 2 0 0 0 0
13 22 1 0 0 0 0
13 24 1 0 0 0 0
14 20 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
18 26 1 0 0 0 0
19 31 2 0 0 0 0
19 32 1 0 0 0 0
21 27 2 0 0 0 0
23 25 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
28 37 2 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
M CHG 2 3 1 5 -1
M END
> <PUBCHEM_COMPOUND_ID_TYPE>
0
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_SUBSTANCE_ID>
310925076
> <PUBCHEM_SUBSTANCE_VERSION>
1
> <PUBCHEM_EXT_DATASOURCE_NAME>
11924
> <PUBCHEM_EXT_DATASOURCE_REGID>
SPE00201281-SPE01500377
> <PUBCHEM_XREF_EXT_ID>
SPE00201281-SPE01500377
> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemgrid.org
> <PUBCHEM_CID_ASSOCIATIONS>
117595051 1
4037 2
3015195 2
5360545 2
> <EXPECTED>
set(['transformed', 'fragments_found'])
> <GOT>
set(['transformed', 'fragments_found', 'atom_check_failed'])
$$$$
|
