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example.sdf
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example.sdf
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144076434
-OEChem-10311923552D
12 11 0 1 0 0 0 0 0999 V2000
8.5442 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.9462 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1423 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8433 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_ID_TYPE>
0
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_SUBSTANCE_ID>
144076434
> <PUBCHEM_SUBSTANCE_VERSION>
1
> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI
> <PUBCHEM_EXT_DATASOURCE_REGID>
760441
> <PUBCHEM_SUBSTANCE_COMMENT>
DTP/NCI DIS export via PP. Release-Sept 2012.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database DCTD1WBP.nci.nih.gov on host nci-oraclecm-prod.nci.nih.gov on Aug 31, 2012
> <PUBCHEM_SUBSTANCE_SYNONYM>
13946-02-6
IPROHEPTINE
NSC-760441
NSC760441
Pharmakon1600-01506195
> <PUBCHEM_GENERIC_REGISTRY_NAME>
13946-02-6
> <PUBCHEM_XREF_EXT_ID>
760441
> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/
> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=760441
> <PUBCHEM_CID_ASSOCIATIONS>
19917 1
> <PUBCHEM_COORDINATE_TYPE>
1
3
$$$$