5709872
  -OEChem-06181321532D

 26 27  0     0  0  0  0  0  0999 V2000
    6.8671   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5709872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQAAAADAzBmAQxwILAAACIAqVWUACCAAAlAgAIiIEIZMiIIDrIlZGEIYhglgDIyccYiYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-(2,4-dioxo-1H-quinolin-3-ylidene)methyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
[(Z)-(2,4-dioxo-1H-quinolin-3-ylidene)methyl]urea

> <PUBCHEM_IUPAC_NAME>
[(Z)-(2,4-dioxo-1H-quinolin-3-ylidene)methyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(Z)-[2,4-bis(oxidanylidene)-1H-quinolin-3-ylidene]methyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-(2,4-diketo-1H-quinolin-3-ylidene)methyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9N3O3/c12-11(17)13-5-7-9(15)6-3-1-2-4-8(6)14-10(7)16/h1-5H,(H,14,16)(H3,12,13,17)/b7-5-

> <PUBCHEM_IUPAC_INCHIKEY>
CXOYYTMZYITNPF-ALCCZGGFSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
231.064391

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
231.20746

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=CNC(=O)N)C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)/C(=C/NC(=O)N)/C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.064391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
48

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  15  8
7  12  8
7  8  8
8  13  8

$$$$