
 CHEMBL3633757

 56 61  0  0  0  0  0  0  0  0999 V2000
    6.4732   -0.8243   -0.5652 C   0  0  0  0  0
    5.6857    0.3703   -0.2512 N   0  0  0  0  0
    4.5934    0.0060    0.6653 C   0  0  0  0  0
    3.6055    1.1639    0.7973 C   0  0  0  0  0
    4.2828    2.4824    1.0661 C   0  0  0  0  0
    3.5088    3.5714    1.4785 C   0  0  0  0  0
    4.0955    4.8128    1.7178 C   0  0  0  0  0
    5.4856    4.9744    1.5236 C   0  0  0  0  0
    6.3076    3.8801    1.1414 C   0  0  0  0  0
    5.6668    2.6375    0.8602 C   0  0  0  0  0
    6.5092    1.4443    0.3764 C   0  0  0  0  0
    7.5920    1.9804   -0.5883 C   0  0  0  0  0
    8.4356    3.0240    0.1098 C   0  0  0  0  0
    9.8269    3.0459   -0.1038 C   0  0  0  0  0
   10.5666    3.9622    0.6031 C   0  0  0  0  0
    9.9784    4.8278    1.4871 C   0  0  0  0  0
    8.6125    4.8421    1.7027 C   0  0  0  0  0
    7.7929    3.9492    0.9861 C   0  0  0  0  0
   10.8852    5.6294    2.1089 O   0  0  0  0  0
   12.1086    5.1840    1.4903 C   0  0  0  0  0
   11.9163    4.1093    0.5467 O   0  0  0  0  0
    6.0852    6.1847    1.8008 O   0  0  0  0  0
    5.6180    7.2725    0.9978 C   0  0  0  0  0
    6.6133    8.4048    1.1266 C   0  0  0  0  0
    7.4399    8.7645    0.0546 C   0  0  0  0  0
    8.3560    9.8113    0.1861 C   0  0  0  0  0
    8.4519   10.4998    1.3945 C   0  0  0  0  0
    7.6410   10.1525    2.4726 C   0  0  0  0  0
    6.7254    9.1064    2.3382 C   0  0  0  0  0
    9.6958   11.9122    1.5733 Br  0  0  0  0  0
    3.3902    5.9101    2.1401 O   0  0  0  0  0
    2.0942    5.6965    2.6805 C   0  0  0  0  0
    7.0138   -1.2082    0.3070 H   0  0  0  0  0
    7.1901   -0.6289   -1.3681 H   0  0  0  0  0
    5.8256   -1.6241   -0.9438 H   0  0  0  0  0
    4.9886   -0.2758    1.6512 H   0  0  0  0  0
    4.0394   -0.8616    0.2846 H   0  0  0  0  0
    3.0233    1.2576   -0.1279 H   0  0  0  0  0
    2.9071    0.9357    1.6120 H   0  0  0  0  0
    2.4401    3.4219    1.5959 H   0  0  0  0  0
    6.9994    1.0325    1.2727 H   0  0  0  0  0
    7.1436    2.4268   -1.4853 H   0  0  0  0  0
    8.2489    1.1672   -0.9155 H   0  0  0  0  0
   10.3120    2.3525   -0.7808 H   0  0  0  0  0
    8.2134    5.5308    2.4354 H   0  0  0  0  0
   12.7945    4.8431    2.2743 H   0  0  0  0  0
   12.5664    6.0316    0.9673 H   0  0  0  0  0
    4.6566    7.6536    1.3565 H   0  0  0  0  0
    5.5068    6.9734   -0.0518 H   0  0  0  0  0
    7.3778    8.2274   -0.8900 H   0  0  0  0  0
    8.9901   10.0769   -0.6551 H   0  0  0  0  0
    7.7157   10.6818    3.4182 H   0  0  0  0  0
    6.0995    8.8315    3.1854 H   0  0  0  0  0
    2.1303    5.0020    3.5256 H   0  0  0  0  0
    1.3934    5.3544    1.9123 H   0  0  0  0  0
    1.7281    6.6589    3.0517 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
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 31 32  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3633757

>  <PubChem CID>
122195524

>  <Formula>
C26H24BrNO4

>  <Molecular Weight>
494.385000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OCC6=CC=C(C=C6)Br)OC

>  <Isomeric SMILES>
CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OCC6=CC=C(C=C6)Br)OC

>  <InChI Std. ID>
InChI=1S/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3

>  <InChI Key>
AJIMVLSQIMXLNV-UHFFFAOYSA-N

