
 CHEMBL556999

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.8247    1.8637    1.3114 C   0  0  0  0  0
   -0.6377    1.3316    1.2501 C   0  0  0  0  0
   -0.7319   -0.1316    0.9882 N   0  0  0  0  0
    0.2449   -0.9247    1.7782 C   0  0  0  0  0
    1.6915   -0.4348    1.6266 C   0  0  0  0  0
    1.8517    1.0177    2.1126 C   0  0  0  0  0
    1.9797    1.1505    3.6081 N   0  0  0  0  0
    3.2699    0.9291    4.2523 C   0  0  0  0  0
    4.4469    0.6042    3.5226 C   0  0  0  0  0
    5.6646    0.3976    4.1768 C   0  0  0  0  0
    5.7501    0.4996    5.5605 C   0  0  0  0  0
    4.6192    0.8228    6.3027 C   0  0  0  0  0
    3.3867    1.0422    5.6634 C   0  0  0  0  0
    2.2023    1.3913    6.5075 C   0  0  0  0  0
    1.0653    1.6120    5.7701 O   0  0  0  0  0
    0.9270    1.5047    4.4252 C   0  0  0  0  0
   -0.1687    1.7202    3.9728 O   0  0  0  0  0
   -2.1153   -0.5856    1.3192 C   0  0  0  0  0
   -2.3944   -2.0169    0.9494 C   0  0  0  0  0
   -2.8334   -2.2137   -0.1661 O   0  0  0  0  0
   -2.2152   -3.0498    1.8523 N   0  0  0  0  0
   -2.4394   -4.4576    1.5836 C   0  0  0  0  0
   -2.8760   -4.9434    0.3249 C   0  0  0  0  0
   -3.0552   -6.2936    0.0914 C   0  0  0  0  0
   -2.8103   -7.2182    1.0851 C   0  0  0  0  0
   -2.3814   -6.7853    2.3518 C   0  0  0  0  0
   -2.1983   -5.4131    2.6030 C   0  0  0  0  0
   -2.9947   -8.6161    0.8129 C   0  0  0  0  0
   -3.1448   -9.7435    0.5886 N   0  0  0  0  0
    3.7966   -0.2667   -1.5686 Cl  0  0  0  0  0
    1.1698    1.7958    0.2518 H   0  0  0  0  0
    0.8934    2.9362    1.5884 H   0  0  0  0  0
   -1.1550    1.8976    0.4428 H   0  0  0  0  0
   -1.2493    1.5983    2.1190 H   0  0  0  0  0
   -0.0304   -0.9226    2.8510 H   0  0  0  0  0
    0.2383   -1.9681    1.3902 H   0  0  0  0  0
    2.3929   -1.1161    2.1500 H   0  0  0  0  0
    1.9299   -0.4879    0.5418 H   0  0  0  0  0
    2.7939    1.4249    1.7022 H   0  0  0  0  0
    4.4590    0.5001    2.4534 H   0  0  0  0  0
    6.5481    0.1515    3.6021 H   0  0  0  0  0
    6.6966    0.3271    6.0582 H   0  0  0  0  0
    4.7004    0.9041    7.3815 H   0  0  0  0  0
    1.9966    0.5645    7.2199 H   0  0  0  0  0
    2.4165    2.3064    7.1033 H   0  0  0  0  0
   -2.8651    0.0230    0.7564 H   0  0  0  0  0
   -2.3509   -0.4465    2.3926 H   0  0  0  0  0
   -1.8754   -2.8053    2.7995 H   0  0  0  0  0
   -3.0874   -4.3304   -0.5148 H   0  0  0  0  0
   -3.3871   -6.6039   -0.8912 H   0  0  0  0  0
   -2.1873   -7.5088    3.1340 H   0  0  0  0  0
   -1.8629   -5.1058    3.5873 H   0  0  0  0  0
    3.8307    0.5957   -0.4967 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  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 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
 28 29  3  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL556999

>  <PubChem CID>
10455185

>  <Formula>
C22H23ClN4O3

>  <Molecular Weight>
426.901000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H22N4O3.ClH/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);1H

>  <InChI Key>
PTOPSNVWGBRWQY-UHFFFAOYSA-N

