
 CHEMBL193770

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.9592    9.1811    6.5374 C   0  0  0  0  0
    4.0460    9.0307    5.6239 O   0  0  0  0  0
    3.8812    8.0629    4.6865 C   0  0  0  0  0
    2.9123    7.3246    4.5890 O   0  0  0  0  0
    5.0757    7.9855    3.7902 C   0  0  0  0  0
    6.0835    8.9666    3.8802 C   0  0  0  0  0
    7.2209    8.8968    3.0775 C   0  0  0  0  0
    7.3737    7.8395    2.1917 C   0  0  0  0  0
    6.3724    6.8734    2.0764 C   0  0  0  0  0
    5.1982    6.9450    2.8402 C   0  0  0  0  0
    4.1616    5.9887    2.6812 N   0  0  0  0  0
    3.9782    5.1349    1.5969 C   0  0  0  0  0
    4.6591    5.1384    0.5731 O   0  0  0  0  0
    2.8361    4.1338    1.8294 C   0  0  0  0  0
    2.2031    3.6690    0.5665 N   0  0  0  0  0
    1.4587    4.7678   -0.0681 C   0  0  0  0  0
    0.6194    4.3421   -1.2804 C   0  0  0  0  0
   -0.1157    2.9906   -1.1694 C   0  0  0  0  0
    0.7086    1.9624   -0.3918 C   0  0  0  0  0
    1.3304    2.5324    0.8731 C   0  0  0  0  0
   -1.5481    3.0344   -0.7549 N   0  0  0  0  0
   -2.4687    2.0948   -1.3329 C   0  0  0  0  0
   -2.0853    0.9940   -2.1103 C   0  0  0  0  0
   -3.0378    0.0983   -2.6094 C   0  0  0  0  0
   -4.3896    0.2982   -2.3521 C   0  0  0  0  0
   -4.7887    1.3957   -1.5992 C   0  0  0  0  0
   -3.8298    2.2826   -1.0855 C   0  0  0  0  0
   -4.2345    3.5029   -0.3415 C   0  0  0  0  0
   -3.2809    3.8073    0.6670 O   0  0  0  0  0
   -1.9603    3.8228    0.3300 C   0  0  0  0  0
   -1.2055    4.4891    1.0254 O   0  0  0  0  0
    3.2898    9.8351    7.3500 H   0  0  0  0  0
    2.6645    8.2199    6.9699 H   0  0  0  0  0
    2.1145    9.6559    6.0304 H   0  0  0  0  0
    5.9938    9.8019    4.5709 H   0  0  0  0  0
    7.9902    9.6621    3.1496 H   0  0  0  0  0
    8.2677    7.7606    1.5782 H   0  0  0  0  0
    6.5455    6.0563    1.3805 H   0  0  0  0  0
    3.3879    6.0664    3.3433 H   0  0  0  0  0
    2.0837    4.5610    2.5043 H   0  0  0  0  0
    3.3024    3.2841    2.3420 H   0  0  0  0  0
    2.1695    5.5226   -0.4274 H   0  0  0  0  0
    0.8386    5.2936    0.6618 H   0  0  0  0  0
   -0.0787    5.1428   -1.5542 H   0  0  0  0  0
    1.3192    4.2557   -2.1250 H   0  0  0  0  0
   -0.1462    2.6568   -2.2149 H   0  0  0  0  0
    0.1101    1.0815   -0.1359 H   0  0  0  0  0
    1.5180    1.6041   -1.0438 H   0  0  0  0  0
    0.5568    2.7956    1.6004 H   0  0  0  0  0
    1.9295    1.7318    1.3271 H   0  0  0  0  0
   -1.0446    0.7718   -2.3252 H   0  0  0  0  0
   -2.7189   -0.7610   -3.1949 H   0  0  0  0  0
   -5.1293   -0.3976   -2.7400 H   0  0  0  0  0
   -5.8473    1.5598   -1.4114 H   0  0  0  0  0
   -4.3355    4.3601   -1.0168 H   0  0  0  0  0
   -5.1944    3.3508    0.1616 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  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 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 30  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL193770

>  <PubChem CID>
10025311

>  <Formula>
C23H25N3O5

>  <Molecular Weight>
423.469000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CN2CCC(CC2)N3C4=CC=CC=C4COC3=O

>  <Isomeric SMILES>
COC(=O)C1=CC=CC=C1NC(=O)CN2CCC(CC2)N3C4=CC=CC=C4COC3=O

>  <InChI Std. ID>
InChI=1S/C23H25N3O5/c1-30-22(28)18-7-3-4-8-19(18)24-21(27)14-25-12-10-17(11-13-25)26-20-9-5-2-6-16(20)15-31-23(26)29/h2-9,17H,10-15H2,1H3,(H,24,27)

>  <InChI Key>
MVDVEGBLJYBZDI-UHFFFAOYSA-N

