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310946441
-OEChem-07211613022D
8 7 0 0 0 0 0 0 0999 V2000
2.2151 0.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 0.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 1.5320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.2151 2.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6724 0.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6276 1.5320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.3901 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 0.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 8 2 0 0 0 0
M CHG 2 3 -1 6 1
M END
> <PUBCHEM_COMPOUND_ID_TYPE>
0
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_SUBSTANCE_ID>
310946441
> <PUBCHEM_SUBSTANCE_VERSION>
1
> <PUBCHEM_EXT_DATASOURCE_NAME>
4488
> <PUBCHEM_EXT_DATASOURCE_REGID>
SCHEMBL16124562
> <PUBCHEM_SUBSTANCE_COMMENT>
InChI=1S/C2H3NO5/c4-1-7-2-8-3(5)6/h1H,2H2
InChIKey=OAQKKIQKQLJUJT-UHFFFAOYSA-N
> <PUBCHEM_SUBSTANCE_SYNONYM>
SCHEMBL16124562
> <PUBCHEM_XREF_EXT_ID>
SCHEMBL16124562
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.surechembl.org/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.surechembl.org/chemical/SCHEMBL16124562
> <PUBCHEM_CID_ASSOCIATIONS>
117612353 1
> <PUBCHEM_COORDINATE_TYPE>
1
3
> <EXPECTED>
[]
> <GOT>
['atom_check_failed']
$$$$
|
