68051235
  -OEChem-05122406552D

 61 65  0     0  0  0  0  0  0999 V2000
   11.5542    6.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    4.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    4.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1496    3.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9478    3.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    5.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    4.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0711    5.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693    6.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    5.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882    6.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 32  2  0  0  0  0
  3 34  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  6 47  1  0  0  0  0
  7 15  2  0  0  0  0
  7 24  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 55  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 58  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68051235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgAQAAAADAzBnwY/9p/MHACoAzd3dACCiC01MqAJ2KE+fNmMbvLEvZucMShu1hPI6aeY2eOeKAACAAAIAABQAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2-a]pyridinyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2<I>H</I>-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-acetamidoethyl)-4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N6O3/c1-17(33)28-10-11-30-26(34)18-2-5-21(6-3-18)31-22-7-8-23(32-13-12-29-25(22)32)19-4-9-24-20(14-19)15-27-16-35-24/h2-9,12-14,27,31H,10-11,15-16H2,1H3,(H,28,33)(H,30,34)

> <PUBCHEM_IUPAC_INCHIKEY>
WKGXTRMSNIEOOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
470.20663871

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)OCNC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C=C4)OCNC5

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.20663871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
11  14  8
11  19  8
12  14  8
12  16  8
15  17  8
16  20  8
17  21  8
18  21  8
19  20  8
23  24  8
25  26  8
25  27  8
26  29  8
27  30  8
28  29  8
28  30  8
4  10  8
4  15  8
4  23  8
7  15  8
7  24  8

$$$$