5749553
  -OEChem-05181314332D

 47 50  0     0  0  0  0  0  0999 V2000
   11.5263   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  0  0  0  0
  6 27  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5749553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHAAcAAAADAjBHgQx0JZ6UAChAzRjZwCSgCkhAqAtmCAwZJqIKKLA2dGEJAhoiAJIyCcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-(2-nitrophenyl)methyleneamino]-4,6-diphenyl-pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-diphenyl-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-(2-nitrophenyl)methylideneamino]-4,6-diphenyl-pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4,6-diphenylpyrimidin-2-yl)-[(Z)-(2-nitrobenzylidene)amino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17N5O2/c29-28(30)22-14-8-7-13-19(22)16-24-27-23-25-20(17-9-3-1-4-10-17)15-21(26-23)18-11-5-2-6-12-18/h1-16H,(H,25,26,27)/b24-16-

> <PUBCHEM_IUPAC_INCHIKEY>
YHCKBXFVUHBBFT-JLPGSUDCSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
395.138225

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.41338

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=NC(=N2)NN=CC3=CC=CC=C3[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=NC(=N2)N/N=C\C3=CC=CC=C3[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.138225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
11  16  8
11  17  8
14  19  8
15  20  8
16  21  8
17  22  8
18  23  8
18  26  8
19  24  8
20  24  8
21  25  8
22  25  8
23  28  8
26  29  8
28  30  8
29  30  8
3  13  8
3  8  8
4  13  8
4  9  8
8  12  8
9  12  8

$$$$