
 CHEMBL372724

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.9305    4.4460    6.7392 C   0  0  0  0  0
    7.8201    5.3660    5.6495 O   0  0  0  0  0
    6.6397    5.3507    4.9842 C   0  0  0  0  0
    5.6773    4.6396    5.2394 O   0  0  0  0  0
    6.6760    6.2882    3.8274 C   0  0  0  0  0
    7.5970    7.3514    3.8137 C   0  0  0  0  0
    7.6519    8.2243    2.7276 C   0  0  0  0  0
    6.7874    8.0441    1.6532 C   0  0  0  0  0
    5.8759    6.9846    1.6527 C   0  0  0  0  0
    5.8114    6.0903    2.7282 C   0  0  0  0  0
    4.8842    5.0195    2.7367 N   0  0  0  0  0
    4.3031    4.4141    1.6283 C   0  0  0  0  0
    4.6124    4.6564    0.4652 O   0  0  0  0  0
    3.2631    3.3570    2.0430 C   0  0  0  0  0
    2.4300    2.8399    0.9247 N   0  0  0  0  0
    1.6221    3.9150    0.3277 C   0  0  0  0  0
    0.7313    3.4163   -0.8146 C   0  0  0  0  0
   -0.0100    2.0853   -0.5763 C   0  0  0  0  0
    0.7759    1.1155    0.3139 C   0  0  0  0  0
    1.5401    1.7912    1.4443 C   0  0  0  0  0
   -1.4502    2.1916   -0.1996 N   0  0  0  0  0
   -2.3870    1.2416   -0.7260 C   0  0  0  0  0
   -3.7457    1.4701   -0.4986 C   0  0  0  0  0
   -4.1365    2.7423    0.1637 C   0  0  0  0  0
   -3.1722    3.1252    1.1364 O   0  0  0  0  0
   -1.8480    3.0676    0.8195 C   0  0  0  0  0
   -1.0735    3.7516    1.4775 O   0  0  0  0  0
   -4.7201    0.5716   -0.9620 C   0  0  0  0  0
   -4.3354   -0.5743   -1.6463 C   0  0  0  0  0
   -2.9895   -0.8172   -1.8881 C   0  0  0  0  0
   -2.0209    0.0866   -1.4338 C   0  0  0  0  0
   -5.5248   -1.6869   -2.1959 Cl  0  0  0  0  0
    8.9757    4.1316    6.8089 H   0  0  0  0  0
    7.3165    3.5506    6.6036 H   0  0  0  0  0
    7.6560    4.9573    7.6656 H   0  0  0  0  0
    8.2800    7.5098    4.6452 H   0  0  0  0  0
    8.3669    9.0431    2.7199 H   0  0  0  0  0
    6.8168    8.7287    0.8076 H   0  0  0  0  0
    5.2047    6.8914    0.8023 H   0  0  0  0  0
    4.7715    4.5408    3.6343 H   0  0  0  0  0
    2.6284    3.7783    2.8339 H   0  0  0  0  0
    3.8371    2.5244    2.4725 H   0  0  0  0  0
    2.2704    4.6836   -0.1077 H   0  0  0  0  0
    1.0403    4.4341    1.0935 H   0  0  0  0  0
    0.0329    4.2051   -1.1180 H   0  0  0  0  0
    1.3957    3.2616   -1.6782 H   0  0  0  0  0
   -0.0257    1.6510   -1.5835 H   0  0  0  0  0
    0.1210    0.3415    0.7311 H   0  0  0  0  0
    1.5044    0.5887   -0.3176 H   0  0  0  0  0
    0.8472    2.1852    2.1967 H   0  0  0  0  0
    2.1375    1.0172    1.9428 H   0  0  0  0  0
   -4.2529    3.5474   -0.5695 H   0  0  0  0  0
   -5.0880    2.6232    0.6918 H   0  0  0  0  0
   -5.7759    0.7693   -0.7866 H   0  0  0  0  0
   -2.6804   -1.7135   -2.4231 H   0  0  0  0  0
   -0.9841   -0.1692   -1.6283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL372724

>  <PubChem CID>
9981549

>  <Formula>
C23H24ClN3O5

>  <Molecular Weight>
457.911000

>  <IUPAC Name>
methyl 2-[[2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetyl]amino]benzoate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CN2CCC(CC2)N3C4=C(COC3=O)C=C(C=C4)Cl

>  <Isomeric SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CN2CCC(CC2)N3C4=C(COC3=O)C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O5/c1-31-22(29)18-4-2-3-5-19(18)25-21(28)13-26-10-8-17(9-11-26)27-20-7-6-16(24)12-15(20)14-32-23(27)30/h2-7,12,17H,8-11,13-14H2,1H3,(H,25,28)

>  <InChI Key>
BVYJNIUMOSPQEW-UHFFFAOYSA-N

