
 CHEMBL14361

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.8290   13.4146   -0.5955 C   0  0  0  0  0
    4.1542   13.0176   -1.1967 C   0  0  0  0  0
    4.9096   13.8542   -1.6848 O   0  0  0  0  0
    4.5401   11.5743   -1.2037 C   0  0  0  0  0
    3.7624   10.5905   -0.5888 C   0  0  0  0  0
    4.1525    9.2436   -0.6279 C   0  0  0  0  0
    5.3612    8.8742   -1.2426 C   0  0  0  0  0
    6.1210    9.8581   -1.8833 C   0  0  0  0  0
    5.7175   11.1984   -1.8577 C   0  0  0  0  0
    5.7206    7.5562   -1.2165 O   0  0  0  0  0
    7.1175    7.2341   -1.1866 C   0  0  0  0  0
    7.5072    6.5731   -2.5188 C   0  0  0  0  0
    8.8930    6.1102   -2.6853 N   0  0  0  0  0
    9.2620    5.0526   -1.7382 C   0  0  0  0  0
   10.6119    4.4443   -2.1312 C   0  0  0  0  0
   11.7274    5.4963   -2.2700 C   0  0  0  0  0
   11.2322    6.6826   -3.1135 C   0  0  0  0  0
    9.8678    7.2010   -2.6590 C   0  0  0  0  0
   12.3494    5.9310   -0.9654 C   0  0  0  0  0
   11.8126    5.5954    0.2174 N   0  0  0  0  0
   12.6663    6.0947    1.1840 O   0  0  0  0  0
   13.7051    6.7353    0.5888 C   0  0  0  0  0
   13.5529    6.6721   -0.7851 C   0  0  0  0  0
   14.5244    7.2811   -1.5997 C   0  0  0  0  0
   15.6011    7.9335   -0.9797 C   0  0  0  0  0
   15.7141    7.9637    0.4136 C   0  0  0  0  0
   14.7651    7.3589    1.2406 C   0  0  0  0  0
   17.0593    8.7674    1.1305 Cl  0  0  0  0  0
    3.2934    8.4040    0.0369 O   0  0  0  0  0
    3.0746    7.1371   -0.5769 C   0  0  0  0  0
    2.0104   12.9406   -1.1423 H   0  0  0  0  0
    2.7956   13.1512    0.4643 H   0  0  0  0  0
    2.7093   14.4999   -0.6777 H   0  0  0  0  0
    2.8387   10.8365   -0.0723 H   0  0  0  0  0
    7.0322    9.6111   -2.4198 H   0  0  0  0  0
    6.3310   11.9490   -2.3540 H   0  0  0  0  0
    7.2431    6.5159   -0.3692 H   0  0  0  0  0
    7.7496    8.0942   -0.9417 H   0  0  0  0  0
    7.2677    7.2617   -3.3399 H   0  0  0  0  0
    6.8329    5.7230   -2.6924 H   0  0  0  0  0
    8.5124    4.2522   -1.7610 H   0  0  0  0  0
    9.2944    5.4316   -0.7106 H   0  0  0  0  0
   10.8903    3.6624   -1.4141 H   0  0  0  0  0
   10.4913    3.9391   -3.0996 H   0  0  0  0  0
   12.5430    5.0156   -2.8301 H   0  0  0  0  0
   11.9521    7.5084   -3.1084 H   0  0  0  0  0
   11.1508    6.3549   -4.1593 H   0  0  0  0  0
    9.9466    7.6525   -1.6628 H   0  0  0  0  0
    9.5611    7.9932   -3.3527 H   0  0  0  0  0
   14.4483    7.2583   -2.6829 H   0  0  0  0  0
   16.3550    8.4179   -1.5973 H   0  0  0  0  0
   14.8393    7.3689    2.3207 H   0  0  0  0  0
    3.8249    6.4132   -0.2465 H   0  0  0  0  0
    3.0380    7.2047   -1.6699 H   0  0  0  0  0
    2.1012    6.7702   -0.2363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  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
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 52  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL14361

>  <PubChem CID>
10342570

>  <Formula>
C23H25ClN2O4

>  <Molecular Weight>
428.913000

>  <IUPAC Name>
1-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)C1=CC(=C(C=C1)OCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)Cl)OC

>  <Isomeric SMILES>
CC(=O)C1=CC(=C(C=C1)OCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)Cl)OC

>  <InChI Std. ID>
InChI=1S/C23H25ClN2O4/c1-15(27)17-3-6-20(22(13-17)28-2)29-12-11-26-9-7-16(8-10-26)23-19-5-4-18(24)14-21(19)30-25-23/h3-6,13-14,16H,7-12H2,1-2H3

>  <InChI Key>
AITQIGCIBUOIAD-UHFFFAOYSA-N

