
 CHEMBL556999

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.7485    1.0884    1.0104 C   0  0  0  0  0
    0.3250    1.5844    1.2919 C   0  0  0  0  0
   -0.6783    0.6135    0.8012 N   0  0  0  0  0
   -0.4374   -0.7201    1.3845 C   0  0  0  0  0
    0.9883   -1.2114    1.1365 C   0  0  0  0  0
    2.0354   -0.2436    1.7484 C   0  0  0  0  0
    1.9887   -0.1632    3.2442 N   0  0  0  0  0
    1.8967   -1.3487    4.0391 C   0  0  0  0  0
    2.2950   -2.6184    3.6149 C   0  0  0  0  0
    2.1106   -3.7317    4.4410 C   0  0  0  0  0
    1.5442   -3.5814    5.7045 C   0  0  0  0  0
    1.1928   -2.3135    6.1576 C   0  0  0  0  0
    1.3960   -1.2013    5.3340 C   0  0  0  0  0
    1.0409    0.1784    5.7598 C   0  0  0  0  0
    2.0237    1.0827    5.2589 O   0  0  0  0  0
    2.3147    1.0264    3.9243 C   0  0  0  0  0
    2.8388    2.0044    3.4025 O   0  0  0  0  0
   -2.0590    1.0341    1.1876 C   0  0  0  0  0
   -2.5730    2.2314    0.3830 C   0  0  0  0  0
   -3.4919    2.9224    0.8147 O   0  0  0  0  0
   -1.9348    2.3786   -0.8332 N   0  0  0  0  0
   -2.1559    3.3665   -1.8051 C   0  0  0  0  0
   -3.2583    4.2231   -1.7948 C   0  0  0  0  0
   -3.4109    5.1949   -2.7883 C   0  0  0  0  0
   -2.4556    5.3206   -3.7983 C   0  0  0  0  0
   -1.3532    4.4620   -3.8189 C   0  0  0  0  0
   -1.2109    3.4833   -2.8299 C   0  0  0  0  0
   -2.6045    6.3254   -4.8110 C   0  0  0  0  0
   -2.7222    7.1346   -5.6320 N   0  0  0  0  0
    1.8609    0.9302   -0.0723 H   0  0  0  0  0
    2.4804    1.8654    1.2385 H   0  0  0  0  0
    0.2007    2.5450    0.7802 H   0  0  0  0  0
    0.1883    1.7779    2.3621 H   0  0  0  0  0
   -0.6477   -0.7203    2.4619 H   0  0  0  0  0
   -1.1252   -1.4403    0.9240 H   0  0  0  0  0
    1.0687   -2.2355    1.4997 H   0  0  0  0  0
    1.1590   -1.2864    0.0531 H   0  0  0  0  0
    3.0472   -0.5762    1.4855 H   0  0  0  0  0
    2.7863   -2.7680    2.6582 H   0  0  0  0  0
    2.4169   -4.7174    4.0990 H   0  0  0  0  0
    1.3944   -4.4491    6.3423 H   0  0  0  0  0
    0.7694   -2.1959    7.1524 H   0  0  0  0  0
    0.0500    0.4699    5.3926 H   0  0  0  0  0
    1.0448    0.2678    6.8507 H   0  0  0  0  0
   -2.1128    1.2747    2.2562 H   0  0  0  0  0
   -2.7661    0.2208    0.9804 H   0  0  0  0  0
   -1.1435    1.7493   -0.9540 H   0  0  0  0  0
   -4.0271    4.1521   -1.0315 H   0  0  0  0  0
   -4.2806    5.8488   -2.7611 H   0  0  0  0  0
   -0.5978    4.5509   -4.5967 H   0  0  0  0  0
   -0.3411    2.8322   -2.8597 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
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 28 29  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL556999

>  <PubChem CID>
10455186

>  <Formula>
C22H22N4O3

>  <Molecular Weight>
390.443000

>  <IUPAC Name>
N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=CC=CC=C3COC2=O)CC(=O)NC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1CN(CCC1N2C3=CC=CC=C3COC2=O)CC(=O)NC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H22N4O3/c23-13-16-5-7-18(8-6-16)24-21(27)14-25-11-9-19(10-12-25)26-20-4-2-1-3-17(20)15-29-22(26)28/h1-8,19H,9-12,14-15H2,(H,24,27)

>  <InChI Key>
ZANIAAIOLUGYKS-UHFFFAOYSA-N

