
 CHEMBL196932

 54 60  0  0  0  0  0  0  0  0999 V2000
   -3.1036    0.6194    5.7456 C   0  0  0  0  0
   -3.1133    0.3915    4.2214 C   0  0  0  0  0
   -2.6498   -0.9595    4.4932 N   0  0  0  0  0
   -2.5716   -0.8206    5.8412 C   0  0  0  0  0
   -2.1870   -1.5386    6.7341 O   0  0  0  0  0
   -2.1947   -1.9511    3.6240 C   0  0  0  0  0
   -1.6394   -3.1364    4.1320 C   0  0  0  0  0
   -1.1375   -3.9940    3.2113 C   0  0  0  0  0
   -1.1376   -3.7393    1.8751 C   0  0  0  0  0
   -1.6854   -2.6361    1.3094 C   0  0  0  0  0
   -2.2419   -1.7245    2.2169 C   0  0  0  0  0
   -0.3821   -4.7960    1.6238 O   0  0  0  0  0
   -0.4247   -5.1212    3.0256 N   0  0  0  0  0
    0.8859   -5.0924    3.6880 C   0  0  0  0  0
    1.9223   -5.9740    2.9894 C   0  0  0  0  0
    1.5546   -7.4431    2.8643 C   0  0  0  0  0
    2.7331   -8.2147    3.4619 C   0  0  0  0  0
    3.8525   -7.1614    3.5311 C   0  0  0  0  0
    3.1634   -5.9095    3.7165 O   0  0  0  0  0
    4.8033   -7.0815    2.3582 C   0  0  0  0  0
    5.5333   -8.2210    2.0069 C   0  0  0  0  0
    6.4895   -8.1954    0.9895 C   0  0  0  0  0
    6.7180   -7.0148    0.2864 C   0  0  0  0  0
    6.0055   -5.8673    0.6261 C   0  0  0  0  0
    5.0647   -5.8917    1.6587 C   0  0  0  0  0
    6.3335   -4.2529   -0.3027 Br  0  0  0  0  0
    5.4001   -9.3765    2.7374 O   0  0  0  0  0
    4.2361  -10.0644    2.4910 C   0  0  0  0  0
    4.3968  -11.3454    1.9480 C   0  0  0  0  0
    3.2876  -12.1475    1.6993 C   0  0  0  0  0
    2.0187  -11.6793    2.0192 C   0  0  0  0  0
    1.8629  -10.4097    2.5824 C   0  0  0  0  0
    2.9675   -9.5656    2.8175 C   0  0  0  0  0
   -2.3978    1.3758    6.0984 H   0  0  0  0  0
   -4.0822    0.7613    6.2085 H   0  0  0  0  0
   -2.3969    0.9987    3.6610 H   0  0  0  0  0
   -4.1010    0.4302    3.7549 H   0  0  0  0  0
   -1.5708   -3.3503    5.1905 H   0  0  0  0  0
   -1.6516   -2.4506    0.2449 H   0  0  0  0  0
   -2.6760   -0.8083    1.8230 H   0  0  0  0  0
    0.7661   -5.4210    4.7285 H   0  0  0  0  0
    1.2936   -4.0721    3.7427 H   0  0  0  0  0
    2.1126   -5.5688    1.9878 H   0  0  0  0  0
    1.3852   -7.6841    1.8076 H   0  0  0  0  0
    0.6249   -7.6863    3.3928 H   0  0  0  0  0
    2.4605   -8.4276    4.5076 H   0  0  0  0  0
    4.4635   -7.3177    4.4293 H   0  0  0  0  0
    7.0584   -9.0903    0.7540 H   0  0  0  0  0
    7.4604   -6.9949   -0.5065 H   0  0  0  0  0
    4.5484   -4.9737    1.9298 H   0  0  0  0  0
    5.3927  -11.7135    1.7161 H   0  0  0  0  0
    3.4139  -13.1364    1.2678 H   0  0  0  0  0
    1.1469  -12.3036    1.8402 H   0  0  0  0  0
    0.8565  -10.0862    2.8428 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  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 38  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 39  1  0  0  0
 11 40  1  0  0  0
 12 13  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 19  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 47  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 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 50  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 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196932

>  <PubChem CID>
44402627

>  <Formula>
C26H21BrN2O4

>  <Molecular Weight>
505.368000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C1=O)C2=CC3=C(C=C2)ON3CC4CC5C(O4)C6=C(C=CC(=C6)Br)OC7=CC=CC=C57

>  <Isomeric SMILES>
C1CN(C1=O)C2=CC3=C(C=C2)ON3C[C@@H]4C[C@@H]5[C@H](O4)C6=C(C=CC(=C6)Br)OC7=CC=CC=C57

>  <InChI Std. ID>
InChI=1S/C26H21BrN2O4/c27-15-5-7-23-20(11-15)26-19(18-3-1-2-4-22(18)32-23)13-17(31-26)14-29-21-12-16(6-8-24(21)33-29)28-10-9-25(28)30/h1-8,11-12,17,19,26H,9-10,13-14H2/t17-,19-,26-/m0/s1

>  <InChI Key>
DAPJKUQVQBYJJK-IAKTWSEQSA-N

