25062766
  -OEChem-04262400292D

 53 56  0     0  0  0  0  0  0999 V2000
   16.7224    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    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
    7.1962   -2.0000    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
    9.7942    1.5000    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
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9345    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3330    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 29  2  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 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 19  2  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 51  1  0  0  0  0
  8 31  3  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25062766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgAQAAAADAjhngY90JfIFAC4BzV3dACCgCk1AqAJ2KE4ZNiKKLLA3dGHJQholgLYyacYiMCOQACAAAAAAACAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVHNDZWQTBEVRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
414.18042397

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.18042397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
20  22  8
20  23  8
21  25  8
22  26  8
23  27  8
24  26  8
24  27  8
25  28  8
5  19  8
5  21  8
6  19  8
6  28  8

$$$$