9864
  -OEChem-11060914272D

  5  4  0     0  0  0  0  0  0999 V2000
    2.5369   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
29.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAQAAAAAAAAAAABAABAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyanamide

> <PUBCHEM_IUPAC_CAS_NAME>
cyanamide

> <PUBCHEM_IUPAC_NAME>
cyanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyanamide

> <PUBCHEM_NIST_INCHI>
InChI=1S/CH2N2/c2-1-3/h2H2

> <PUBCHEM_NIST_INCHIKEY>
XZMCDFZZKTWFGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
42.021798

> <PUBCHEM_MOLECULAR_FORMULA>
CH2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
42.03998

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(#N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(#N)N

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
42.021798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
48425816

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
40397

> <PUBCHEM_SUBSTANCE_COMMENT>
EPA DSSTox TOXCST: EPA ToxCast Program Structure-Index File <a href="http://www.epa.gov/ncct/dsstox/sdf_toxcst.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the EPA National Center for Computational Toxicology (NCCT) ToxCast Program <a href="http://www.epa.gov/ncct/toxcast/"target="_blank">Website</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
420-04-2
Cyanamide

> <PUBCHEM_GENERIC_REGISTRY_NAME>
420-04-2

> <PUBCHEM_XREF_EXT_ID>
40397

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_toxcst.html

> <PUBCHEM_CID_ASSOCIATIONS>
9864  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$