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310946443
-OEChem-07211613022D
8 7 0 0 0 0 0 0 0999 V2000
3.5632 1.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 1.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 2.0305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5632 2.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 2.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.7382 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 1.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
4 5 2 0 0 0 0
7 8 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>
310946443
> <PUBCHEM_SUBSTANCE_VERSION>
1
> <PUBCHEM_EXT_DATASOURCE_NAME>
4488
> <PUBCHEM_EXT_DATASOURCE_REGID>
SCHEMBL16124564
> <PUBCHEM_SUBSTANCE_COMMENT>
InChI=1S/C3H7NO4/c1-2-7-3-8-4(5)6/h2-3H2,1H3
InChIKey=OFCQLMQFPZNAEU-UHFFFAOYSA-N
> <PUBCHEM_SUBSTANCE_SYNONYM>
SCHEMBL16124564
> <PUBCHEM_XREF_EXT_ID>
SCHEMBL16124564
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.surechembl.org/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.surechembl.org/chemical/SCHEMBL16124564
> <PUBCHEM_CID_ASSOCIATIONS>
117612355 1
> <PUBCHEM_COORDINATE_TYPE>
1
3
> <EXPECTED>
[]
> <GOT>
['atom_check_failed']
$$$$
|
