9840076
  -OEChem-10191521372D

 44 47  0     0  0  0  0  0  0999 V2000
   11.2071    1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -0.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0363   -1.7404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    1.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -1.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1086   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0148   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8094   -1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266    0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7466    2.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346   -0.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230   -2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    0.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    0.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -1.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -0.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -2.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -1.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -1.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -1.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9840076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAFix9AAAHgAQAAAADAjBnwQz0LfMEACoAydydACCgC0lEqAJ2KE4dNiIaLrA3ZGUIYholgLIyecciACOQAAAQAACACCAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SEKJSSBJKFLZIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
320.163711

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.3883

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O

> <PUBCHEM_CACTVS_TPSA>
50.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.163711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  17  8
12  18  8
14  16  8
15  16  8
17  21  8
18  22  8
19  21  8
19  22  8
2  6  8
2  8  8
3  8  8
3  9  8
6  11  8
6  9  8
9  14  8

$$$$