
 CHEMBL470806

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.6259    0.0717   -3.1817 C   0  0  0  0  0
    3.2354    0.9115   -4.1542 O   0  0  0  0  0
    4.1902    1.7874   -3.7048 C   0  0  0  0  0
    4.5970    1.9273   -2.3702 C   0  0  0  0  0
    5.5918    2.8723   -2.0774 C   0  0  0  0  0
    6.1323    3.6276   -3.1047 C   0  0  0  0  0
    5.7607    3.5270   -4.4374 C   0  0  0  0  0
    4.7664    2.5784   -4.7130 C   0  0  0  0  0
    7.0692    4.4588   -2.5636 O   0  0  0  0  0
    7.0432    4.1557   -1.2270 C   0  0  0  0  0
    6.1768    3.2212   -0.8850 N   0  0  0  0  0
    7.9704    4.9205   -0.3544 C   0  0  0  0  0
    7.3605    6.2694    0.0298 C   0  0  0  0  0
    8.2428    7.0845    0.9529 C   0  0  0  0  0
    7.8975    7.1652    2.3167 C   0  0  0  0  0
    8.6827    7.9338    3.1511 C   0  0  0  0  0
    9.7914    8.6000    2.6906 C   0  0  0  0  0
   10.1766    8.5395    1.3706 C   0  0  0  0  0
    9.3895    7.7822    0.4948 C   0  0  0  0  0
    9.8606    7.7604   -1.1685 Cl  0  0  0  0  0
   10.4188    9.3042    3.6701 O   0  0  0  0  0
    9.5512    9.0407    4.7926 C   0  0  0  0  0
    8.4704    8.1371    4.4786 O   0  0  0  0  0
    1.9031   -0.5682   -3.6982 H   0  0  0  0  0
    2.0771    0.6618   -2.4396 H   0  0  0  0  0
    3.3643   -0.5797   -2.7026 H   0  0  0  0  0
    4.1841    1.3447   -1.5581 H   0  0  0  0  0
    6.2100    4.1391   -5.2085 H   0  0  0  0  0
    4.4312    2.4501   -5.7414 H   0  0  0  0  0
    8.9272    5.0467   -0.8719 H   0  0  0  0  0
    8.1820    4.3329    0.5470 H   0  0  0  0  0
    6.3894    6.1006    0.5163 H   0  0  0  0  0
    7.1244    6.8633   -0.8627 H   0  0  0  0  0
    7.0260    6.6541    2.7152 H   0  0  0  0  0
   11.0539    9.0761    1.0276 H   0  0  0  0  0
    9.1257    9.9911    5.1363 H   0  0  0  0  0
   10.1471    8.6083    5.6042 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470806

>  <PubChem CID>
44589926

>  <Formula>
C17H14ClNO4

>  <Molecular Weight>
331.752000

>  <IUPAC Name>
2-[2-(6-chloro-1,3-benzodioxol-5-yl)ethyl]-5-methoxy-1,3-benzoxazole

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)OC(=N2)CCC3=CC4=C(C=C3Cl)OCO4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)OC(=N2)CCC3=CC4=C(C=C3Cl)OCO4

>  <InChI Std. ID>
InChI=1S/C17H14ClNO4/c1-20-11-3-4-14-13(7-11)19-17(23-14)5-2-10-6-15-16(8-12(10)18)22-9-21-15/h3-4,6-8H,2,5,9H2,1H3

>  <InChI Key>
DIIAHYXBGJGDLG-UHFFFAOYSA-N

