69366819
  -OEChem-05241308322D

 39 42  0     0  0  0  0  0  0999 V2000
    2.8718    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -2.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -0.4722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    1.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    1.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -2.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    0.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   -1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    0.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.7680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -3.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -3.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -3.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69366819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAyBngY39vfIFACgAyZjZACCiCkxIqAJ2KA/7JiPLmLE+duFNCpuwBva6Cew0BMOIEABAgQCUABAgAIECASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O2/c1-22-13-8-12-14-15(16(13)23-2)20-10-21(17(14)19-9-18-12)11-6-4-3-5-7-11/h3-9,20H,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZSHMIWOWXQWUMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
308.127326

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.33454

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C3C(=C1)N=CN=C3N(CN2)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C3C(=C1)N=CN=C3N(CN2)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.127326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  14  8
13  16  8
13  17  8
14  15  8
16  19  8
17  20  8
19  21  8
20  21  8
5  10  8
5  18  8
6  11  8
6  18  8
7  10  8
7  11  8
7  8  8
8  12  8

$$$$