
 CHEMBL427007

 54 59  0  0  0  0  0  0  0  0999 V2000
    4.7855    7.6520    3.2808 C   0  0  0  0  0
    5.0999    6.2396    3.4993 N   0  0  0  0  0
    6.4875    5.8706    3.2065 C   0  0  0  0  0
    4.1124    5.2773    3.2102 C   0  0  0  0  0
    2.8254    5.6418    2.7566 C   0  0  0  0  0
    1.9413    4.6393    2.5144 C   0  0  0  0  0
    2.2390    3.3261    2.6806 C   0  0  0  0  0
    3.4322    2.8765    3.1280 C   0  0  0  0  0
    4.3742    3.8802    3.4079 C   0  0  0  0  0
    1.0685    2.9482    2.1961 O   0  0  0  0  0
    0.7130    4.3354    2.0617 N   0  0  0  0  0
    0.4400    4.7008    0.6684 C   0  0  0  0  0
   -0.0898    6.1342    0.5633 C   0  0  0  0  0
   -1.4186    6.3511    1.2739 C   0  0  0  0  0
   -1.9856    7.5596    0.5399 C   0  0  0  0  0
   -1.5851    7.1882   -0.9066 C   0  0  0  0  0
   -0.3218    6.4813   -0.8159 O   0  0  0  0  0
   -1.5226    8.2189   -2.0075 C   0  0  0  0  0
   -2.1204    9.4818   -1.9176 C   0  0  0  0  0
   -2.1388   10.3567   -3.0110 C   0  0  0  0  0
   -1.5317    9.9931   -4.2112 C   0  0  0  0  0
   -0.9194    8.7489   -4.3150 C   0  0  0  0  0
   -0.9184    7.8675   -3.2322 C   0  0  0  0  0
   -0.1053    8.2374   -5.9427 Br  0  0  0  0  0
   -2.7672    9.9171   -0.7852 O   0  0  0  0  0
   -1.9354   10.0543    0.3027 C   0  0  0  0  0
   -1.6080   11.3497    0.7094 C   0  0  0  0  0
   -0.8116   11.5364    1.8338 C   0  0  0  0  0
   -0.3644   10.4302    2.5513 C   0  0  0  0  0
   -0.7130    9.1356    2.1485 C   0  0  0  0  0
   -1.5036    8.9218    1.0090 C   0  0  0  0  0
    3.8968    7.9534    3.8459 H   0  0  0  0  0
    4.6361    7.8640    2.2162 H   0  0  0  0  0
    5.6019    8.2900    3.6373 H   0  0  0  0  0
    7.1646    6.7081    3.4095 H   0  0  0  0  0
    6.6065    5.5967    2.1522 H   0  0  0  0  0
    6.8342    5.0490    3.8403 H   0  0  0  0  0
    2.5299    6.6664    2.5874 H   0  0  0  0  0
    3.6521    1.8253    3.2496 H   0  0  0  0  0
    5.3344    3.5553    3.7980 H   0  0  0  0  0
   -0.3090    4.0123    0.2562 H   0  0  0  0  0
    1.3264    4.5824    0.0290 H   0  0  0  0  0
    0.6632    6.8365    0.9379 H   0  0  0  0  0
   -1.3256    6.4525    2.3577 H   0  0  0  0  0
   -2.0788    5.4914    1.0939 H   0  0  0  0  0
   -3.0791    7.5672    0.6416 H   0  0  0  0  0
   -2.3063    6.4318   -1.2509 H   0  0  0  0  0
   -2.6254   11.3246   -2.9219 H   0  0  0  0  0
   -1.5464   10.6799   -5.0526 H   0  0  0  0  0
   -0.4522    6.8890   -3.3368 H   0  0  0  0  0
   -1.9746   12.2057    0.1507 H   0  0  0  0  0
   -0.5487   12.5401    2.1563 H   0  0  0  0  0
    0.2483   10.5728    3.4385 H   0  0  0  0  0
   -0.3546    8.3114    2.7582 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  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 46  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 50  1  0  0  0
 25 26  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL427007

>  <PubChem CID>
44402566

>  <Formula>
C25H23BrN2O3

>  <Molecular Weight>
479.374000

>  <IUPAC Name>


>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CN(C)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/C25H23BrN2O3/c1-27(2)16-8-10-24-21(12-16)28(31-24)14-17-13-19-18-5-3-4-6-22(18)30-23-9-7-15(26)11-20(23)25(19)29-17/h3-12,17,19,25H,13-14H2,1-2H3/t17-,19-,25-/m0/s1

>  <InChI Key>
UFVZMDZVXDJFLY-KMEZTADASA-N

