24886817
  -OEChem-05102408072D

 40 43  0     0  0  0  0  0  0999 V2000
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
24886817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
904

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIEAAAAAAACBAAAAHgAUAAAADAyBmAAxwILQQACJAqVSUwCCAAAgAgAoiAAAZMqIICKAkZGEIAhokQIIyccQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-6-(4-nitrophenyl)-2-(6-oxo-2-naphthylidene)-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-6-(4-nitrophenyl)-2-(6-oxo-2-naphthalenylidene)-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-6-(4-nitrophenyl)-2-(6-oxonaphthalen-2-ylidene)-1<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
(2Z)-6-(4-nitrophenyl)-2-(6-oxonaphthalen-2-ylidene)-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-6-(4-nitrophenyl)-2-(6-oxidanylidenenaphthalen-2-ylidene)-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-(6-keto-2-naphthylidene)-6-(4-nitrophenyl)-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13N3O4/c24-17-8-5-13-9-15(2-1-14(13)10-17)20-21-18(11-19(25)22-20)12-3-6-16(7-4-12)23(26)27/h1-11,21H,(H,22,25)/b20-15-

> <PUBCHEM_IUPAC_INCHIKEY>
ZZCCEAZHKHOKCT-HKWRFOASSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
359.09060590

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
359.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)NC(=C3C=CC4=CC(=O)C=CC4=C3)N2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)N/C(=C\3/C=CC4=CC(=O)C=CC4=C3)/N2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.09060590

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
13  16  8
14  21  8
14  22  8
15  16  8
21  25  8
22  26  8
25  27  8
26  27  8
8  12  8
8  15  8

$$$$