3003815
  -OEChem-05191313402D

 29 30  0     0  0  0  0  0  0999 V2000
    7.1962    0.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 19  3  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3003815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgQYAAAACAiBEAAxwILiAACcBCRCUACiAAAhAgscqAAAZIiIICLAkZGEIAh4lQJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-cyano-3-thioxo-2,4-dihydro-1H-1,2,4-triazin-5-yl)-3-phenyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-cyano-3-sulfanylidene-2,4-dihydro-1H-1,2,4-triazin-5-yl)-3-phenylurea

> <PUBCHEM_IUPAC_NAME>
1-(6-cyano-3-sulfanylidene-2,4-dihydro-1H-1,2,4-triazin-5-yl)-3-phenylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-cyano-3-sulfanylidene-2,4-dihydro-1H-1,2,4-triazin-5-yl)-3-phenyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-cyano-3-thioxo-2,4-dihydro-1H-1,2,4-triazin-5-yl)-3-phenyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N6OS/c12-6-8-9(15-11(19)17-16-8)14-10(18)13-7-4-2-1-3-5-7/h1-5,16H,(H2,13,14,18)(H2,15,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XWNXIPRWUBSNBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
274.06368

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
274.3017

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC(=O)NC2=C(NNC(=S)N2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=O)NC2=C(NNC(=S)N2)C#N

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.06368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$