
 CHEMBL537412

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.9522    3.1341    6.9971 C   0  0  0  0  0
    4.6517    2.3230    5.7608 C   0  0  0  0  0
    4.0595    1.2638    5.9116 O   0  0  0  0  0
    5.0195    2.7589    4.3743 C   0  0  0  0  0
    4.5376    2.0302    3.2710 C   0  0  0  0  0
    4.8551    2.4156    1.9655 C   0  0  0  0  0
    5.6579    3.5409    1.7204 C   0  0  0  0  0
    6.1604    4.2623    2.8261 C   0  0  0  0  0
    5.8434    3.8736    4.1310 C   0  0  0  0  0
    5.9540    3.8879    0.3562 N   0  0  0  0  0
    6.4291    5.0948   -0.0830 C   0  0  0  0  0
    6.5826    6.0353    0.6760 O   0  0  0  0  0
    6.7337    5.2962   -1.5455 C   0  0  0  0  0
    8.1167    5.7876   -1.7498 N   0  0  0  0  0
    9.1947    4.9386   -1.1945 C   0  0  0  0  0
    9.3715    3.6418   -1.9905 C   0  0  0  0  0
    9.7399    3.9076   -3.4852 C   0  0  0  0  0
    8.6321    4.8602   -4.0349 C   0  0  0  0  0
    8.3923    6.1247   -3.1571 C   0  0  0  0  0
   11.1815    4.2864   -3.6617 N   0  0  0  0  0
   12.2171    3.3294   -3.3006 C   0  0  0  0  0
   11.9217    2.0006   -2.8883 C   0  0  0  0  0
   12.9421    1.1115   -2.5415 C   0  0  0  0  0
   14.2729    1.5075   -2.6092 C   0  0  0  0  0
   14.5919    2.7900   -3.0419 C   0  0  0  0  0
   13.5791    3.6946   -3.3964 C   0  0  0  0  0
   13.9773    5.0400   -3.9028 C   0  0  0  0  0
   12.9100    5.8069   -4.3073 O   0  0  0  0  0
   11.5962    5.4817   -4.2254 C   0  0  0  0  0
   10.8038    6.2773   -4.6875 O   0  0  0  0  0
    0.8880    0.1135    1.9863 Cl  0  0  0  0  0
    5.4262    4.1105    6.8086 H   0  0  0  0  0
    5.6119    2.5521    7.6725 H   0  0  0  0  0
    3.9973    3.3438    7.5242 H   0  0  0  0  0
    3.9052    1.1638    3.4167 H   0  0  0  0  0
    4.4616    1.8388    1.1375 H   0  0  0  0  0
    6.8151    5.1041    2.7148 H   0  0  0  0  0
    6.2677    4.4537    4.9327 H   0  0  0  0  0
    5.7539    3.1705   -0.3582 H   0  0  0  0  0
    6.0234    6.0670   -1.9171 H   0  0  0  0  0
    6.5402    4.3667   -2.1168 H   0  0  0  0  0
   10.1531    5.5034   -1.2029 H   0  0  0  0  0
    8.9852    4.6942   -0.1316 H   0  0  0  0  0
   10.1153    3.0308   -1.4519 H   0  0  0  0  0
    8.4165    3.0769   -1.9472 H   0  0  0  0  0
    9.6134    2.9650   -4.0605 H   0  0  0  0  0
    8.8052    5.1138   -5.1010 H   0  0  0  0  0
    7.6795    4.2901   -4.0386 H   0  0  0  0  0
    9.2522    6.8149   -3.1488 H   0  0  0  0  0
    7.5528    6.7143   -3.5863 H   0  0  0  0  0
   10.9134    1.6250   -2.8378 H   0  0  0  0  0
   12.6969    0.1063   -2.2226 H   0  0  0  0  0
   15.0600    0.8143   -2.3426 H   0  0  0  0  0
   15.6332    3.0814   -3.1146 H   0  0  0  0  0
   14.5435    5.5855   -3.1191 H   0  0  0  0  0
   14.6405    4.8985   -4.7833 H   0  0  0  0  0
    1.3181    0.9865    2.9580 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537412

>  <PubChem CID>
10094962

>  <Formula>
C23H26ClN3O4

>  <Molecular Weight>
443.928000

>  <IUPAC Name>
N-(4-acetylphenyl)-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>
CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC(CC2)N3C4=CC=CC=C4COC3=O.Cl

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC(CC2)N3C4=CC=CC=C4COC3=O.Cl

>  <InChI Std. ID>
InChI=1S/C23H25N3O4.ClH/c1-16(27)17-6-8-19(9-7-17)24-22(28)14-25-12-10-20(11-13-25)26-21-5-3-2-4-18(21)15-30-23(26)29;/h2-9,20H,10-15H2,1H3,(H,24,28);1H

>  <InChI Key>
KIEJLJRERBCRDG-UHFFFAOYSA-N

