3004617
  -OEChem-05211317502D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  3  0  0  0  0
  6 14  3  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3004617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzoABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQQAAAADADBgAQBAAPAAACcBiFWUACgAAAAAgkIAAAIAECAgAAAAAAAAAAIEQIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-oxo-2-thioxo-pyrimidin-1-yl)methylene]propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-oxo-2-sulfanylidene-1-pyrimidinyl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)methylidene]propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-keto-2-thioxo-pyrimidin-1-yl)methylene]malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H4N4OS/c9-3-6(4-10)5-12-2-1-7(13)11-8(12)14/h1-2,5H,(H,11,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
YKTUFJMSKXHDBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
204.010582

> <PUBCHEM_MOLECULAR_FORMULA>
C8H4N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
204.20856

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=S)NC1=O)C=C(C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=S)NC1=O)C=C(C#N)C#N

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.010582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  7  8
3  8  8
4  10  8
4  7  8
8  9  8
9  10  8

$$$$