
 CHEMBL558393

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.9587    2.0106    0.3028 C   0  0  0  0  0
    0.4693    2.0841    0.6590 C   0  0  0  0  0
   -0.2926    0.9997    0.0044 N   0  0  0  0  0
    0.3103   -0.3169    0.3172 C   0  0  0  0  0
    1.8118   -0.3956    0.0432 C   0  0  0  0  0
    2.5976    0.6974    0.8121 C   0  0  0  0  0
    2.6150    0.5065    2.3018 N   0  0  0  0  0
    3.0171   -0.7493    2.8684 C   0  0  0  0  0
    3.7487   -1.7271    2.1882 C   0  0  0  0  0
    4.0956   -2.9272    2.8206 C   0  0  0  0  0
    3.7277   -3.1573    4.1437 C   0  0  0  0  0
    3.0250   -2.1816    4.8414 C   0  0  0  0  0
    2.6897   -0.9789    4.2076 C   0  0  0  0  0
    1.9291    0.0894    4.9066 C   0  0  0  0  0
    2.4505    1.3548    4.5166 O   0  0  0  0  0
    2.5821    1.6112    3.1809 C   0  0  0  0  0
    2.6732    2.7834    2.8322 O   0  0  0  0  0
   -1.6983    0.9487    0.5085 C   0  0  0  0  0
   -2.5122    2.2271    0.3059 C   0  0  0  0  0
   -3.3564    2.5457    1.1412 O   0  0  0  0  0
   -2.2583    2.8766   -0.8863 N   0  0  0  0  0
   -2.8835    4.0429   -1.3715 C   0  0  0  0  0
   -3.9251    4.6997   -0.7077 C   0  0  0  0  0
   -4.5107    5.8485   -1.2517 C   0  0  0  0  0
   -4.0557    6.3481   -2.4664 C   0  0  0  0  0
   -3.0166    5.7102   -3.1387 C   0  0  0  0  0
   -2.4325    4.5610   -2.5916 C   0  0  0  0  0
   -4.7810    7.7546   -3.1397 Cl  0  0  0  0  0
    2.0625    2.0578   -0.7914 H   0  0  0  0  0
    2.4904    2.8986    0.6511 H   0  0  0  0  0
    0.1023    3.0572    0.3164 H   0  0  0  0  0
    0.3259    2.0544    1.7447 H   0  0  0  0  0
    0.1354   -0.5866    1.3673 H   0  0  0  0  0
   -0.1843   -1.0818   -0.2950 H   0  0  0  0  0
    2.1449   -1.4097    0.2676 H   0  0  0  0  0
    1.9849   -0.2684   -1.0346 H   0  0  0  0  0
    3.6472    0.6874    0.4921 H   0  0  0  0  0
    4.1041   -1.5705    1.1748 H   0  0  0  0  0
    4.6669   -3.6789    2.2812 H   0  0  0  0  0
    4.0017   -4.0879    4.6345 H   0  0  0  0  0
    2.7507   -2.3554    5.8797 H   0  0  0  0  0
    0.8595    0.0407    4.6727 H   0  0  0  0  0
    2.0472    0.0122    5.9922 H   0  0  0  0  0
   -1.7115    0.7209    1.5822 H   0  0  0  0  0
   -2.2423    0.1537   -0.0170 H   0  0  0  0  0
   -1.4947    2.4816   -1.4276 H   0  0  0  0  0
   -4.3141    4.3457    0.2418 H   0  0  0  0  0
   -5.3199    6.3396   -0.7174 H   0  0  0  0  0
   -2.6579    6.0998   -4.0875 H   0  0  0  0  0
   -1.6230    4.0803   -3.1346 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  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 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL558393

>  <PubChem CID>
10433145

>  <Formula>
C21H22ClN3O3

>  <Molecular Weight>
399.875000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O3/c22-16-5-7-17(8-6-16)23-20(26)13-24-11-9-18(10-12-24)25-19-4-2-1-3-15(19)14-28-21(25)27/h1-8,18H,9-14H2,(H,23,26)

>  <InChI Key>
PDRIPQACFCLOHH-UHFFFAOYSA-N

