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310937198
-OEChem-07211613022D
8 7 0 0 0 0 0 0 0999 V2000
2.8875 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.1105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -1.5395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
3 7 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
7 8 1 0 0 0 0
M CHG 2 5 1 6 -1
M END
> <PUBCHEM_COMPOUND_ID_TYPE>
0
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_SUBSTANCE_ID>
310937198
> <PUBCHEM_SUBSTANCE_VERSION>
1
> <PUBCHEM_EXT_DATASOURCE_NAME>
4488
> <PUBCHEM_EXT_DATASOURCE_REGID>
SCHEMBL16114927
> <PUBCHEM_SUBSTANCE_COMMENT>
InChI=1S/C2H2F3N3/c3-2(4,5)1-7-8-6/h1H2
InChIKey=CPPWZBSZQKPQGJ-UHFFFAOYSA-N
> <PUBCHEM_SUBSTANCE_SYNONYM>
SCHEMBL16114927
> <PUBCHEM_XREF_EXT_ID>
SCHEMBL16114927
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.surechembl.org/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.surechembl.org/chemical/SCHEMBL16114927
> <PUBCHEM_CID_ASSOCIATIONS>
12168618 1
> <PUBCHEM_COORDINATE_TYPE>
1
3
> <EXPECTED>
[]
> <GOT>
['stereo_error', 'atom_check_failed']
$$$$
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