
 CHEMBL370780

 55 60  0  0  0  0  0  0  0  0999 V2000
    7.4084   11.9754    3.3343 C   0  0  0  0  0
    6.5314   11.6929    2.1263 C   0  0  0  0  0
    5.9022   10.4096    2.2588 O   0  0  0  0  0
    6.6784    9.3460    1.9354 C   0  0  0  0  0
    7.8155    9.3815    1.4956 O   0  0  0  0  0
    5.9853    8.0919    2.3135 C   0  0  0  0  0
    4.5817    7.9972    2.3106 C   0  0  0  0  0
    4.0822    6.8090    2.7274 C   0  0  0  0  0
    4.8688    5.7600    3.1040 C   0  0  0  0  0
    6.2249    5.7757    3.1058 C   0  0  0  0  0
    6.7982    6.9843    2.6980 C   0  0  0  0  0
    3.8196    4.9776    3.2955 O   0  0  0  0  0
    2.9696    6.0862    2.9436 N   0  0  0  0  0
    2.1482    5.7749    1.7691 C   0  0  0  0  0
    1.1743    6.9068    1.4477 C   0  0  0  0  0
    0.0810    7.1169    2.4789 C   0  0  0  0  0
   -0.9244    7.9551    1.6889 C   0  0  0  0  0
   -0.8541    7.2234    0.3181 C   0  0  0  0  0
    0.4645    6.6164    0.2346 O   0  0  0  0  0
   -1.1389    7.9188   -0.9897 C   0  0  0  0  0
   -1.8866    9.0955   -1.0842 C   0  0  0  0  0
   -2.1797    9.6747   -2.3249 C   0  0  0  0  0
   -1.7132    9.0886   -3.5003 C   0  0  0  0  0
   -0.9776    7.9112   -3.4286 C   0  0  0  0  0
   -0.7012    7.3257   -2.1925 C   0  0  0  0  0
   -0.3590    7.0892   -5.0142 Br  0  0  0  0  0
   -2.4126    9.7112    0.0249 O   0  0  0  0  0
   -1.4528   10.2668    0.8381 C   0  0  0  0  0
   -1.3486   11.6607    0.8455 C   0  0  0  0  0
   -0.4326   12.2795    1.6879 C   0  0  0  0  0
    0.3598   11.5024    2.5268 C   0  0  0  0  0
    0.2377   10.1073    2.5255 C   0  0  0  0  0
   -0.6695    9.4559    1.6730 C   0  0  0  0  0
    7.8207   12.9871    3.2886 H   0  0  0  0  0
    8.2403   11.2660    3.3925 H   0  0  0  0  0
    6.8350   11.8663    4.2607 H   0  0  0  0  0
    7.0981   11.7593    1.1906 H   0  0  0  0  0
    5.7302   12.4373    2.0746 H   0  0  0  0  0
    3.9455    8.8192    2.0101 H   0  0  0  0  0
    6.8177    4.9170    3.3892 H   0  0  0  0  0
    7.8831    7.0824    2.6776 H   0  0  0  0  0
    1.5801    4.8558    1.9630 H   0  0  0  0  0
    2.7666    5.5535    0.8873 H   0  0  0  0  0
    1.7290    7.8359    1.2742 H   0  0  0  0  0
    0.4355    7.5452    3.4179 H   0  0  0  0  0
   -0.3851    6.1533    2.7270 H   0  0  0  0  0
   -1.9240    7.8278    2.1262 H   0  0  0  0  0
   -1.5519    6.3752    0.3714 H   0  0  0  0  0
   -2.7661   10.5884   -2.3717 H   0  0  0  0  0
   -1.9336    9.5499   -4.4586 H   0  0  0  0  0
   -0.1375    6.3945   -2.1565 H   0  0  0  0  0
   -1.9835   12.2579    0.1975 H   0  0  0  0  0
   -0.3446   13.3623    1.6997 H   0  0  0  0  0
    1.0668   11.9817    3.2003 H   0  0  0  0  0
    0.8643    9.5598    3.2231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 27  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 51  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL370780

>  <PubChem CID>
44402449

>  <Formula>
C26H22BrNO5

>  <Molecular Weight>
508.368000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=CC2=C(C=C1)ON2CC3CC4C(O3)C5=C(C=CC(=C5)Br)OC6=CC=CC=C46

>  <Isomeric SMILES>
CCOC(=O)C1=CC2=C(C=C1)ON2C[C@@H]3C[C@@H]4[C@H](O3)C5=C(C=CC(=C5)Br)OC6=CC=CC=C46

>  <InChI Std. ID>
InChI=1S/C26H22BrNO5/c1-2-30-26(29)15-7-9-24-21(11-15)28(33-24)14-17-13-19-18-5-3-4-6-22(18)32-23-10-8-16(27)12-20(23)25(19)31-17/h3-12,17,19,25H,2,13-14H2,1H3/t17-,19-,25-/m0/s1

>  <InChI Key>
JMQMMIFWZQJNDI-KMEZTADASA-N

