
 CHEMBL11590

 63 63  0  0  0  0  0  0  0  0999 V2000
    1.8466    0.1629   -1.9391 C   0  0  0  0  0
    3.2613    0.1878   -1.3762 C   0  0  0  0  0
    3.8936    1.5777   -1.5446 C   0  0  0  0  0
    5.2878    1.6374   -1.0449 N   0  0  0  0  0
    6.2064    1.0110   -2.0273 C   0  0  0  0  0
    7.3778    0.2624   -1.3742 C   0  0  0  0  0
    8.3078   -0.3162   -2.4345 C   0  0  0  0  0
    5.6387    3.0631   -0.7922 C   0  0  0  0  0
    6.9976    3.2749   -0.1051 C   0  0  0  0  0
    7.3446    4.7068    0.2605 C   0  0  0  0  0
    7.3832    5.6830   -0.7505 C   0  0  0  0  0
    7.8939    6.9545   -0.4896 C   0  0  0  0  0
    8.4085    7.2685    0.7635 C   0  0  0  0  0
    8.3740    6.3127    1.7794 C   0  0  0  0  0
    7.7901    5.0541    1.5519 C   0  0  0  0  0
    7.7339    4.0910    2.5298 O   0  0  0  0  0
    6.7680    4.3929    3.5509 C   0  0  0  0  0
    5.3870    3.8293    3.2080 C   0  0  0  0  0
    4.3807    4.1638    4.2802 C   0  0  0  0  0
    3.7487    5.4160    4.2907 C   0  0  0  0  0
    2.8661    5.7552    5.3173 C   0  0  0  0  0
    2.6070    4.8474    6.3419 C   0  0  0  0  0
    3.2282    3.5997    6.3400 C   0  0  0  0  0
    4.1129    3.2587    5.3149 C   0  0  0  0  0
    9.2512    6.7525    3.4103 Br  0  0  0  0  0
    7.9589    8.2380   -1.8769 Br  0  0  0  0  0
   -0.2758    0.5232    1.1041 C   0  0  0  0  0
   -1.0176   -0.2584    0.5401 O   0  0  0  0  0
   -0.2628    2.0594    0.8356 C   0  0  0  0  0
   -0.9443    2.6698    0.0443 O   0  0  0  0  0
    0.6589    2.6587    1.6205 O   0  0  0  0  0
    0.6470    0.1814    2.0295 O   0  0  0  0  0
    1.3806   -0.8105   -1.7566 H   0  0  0  0  0
    1.8533    0.3393   -3.0192 H   0  0  0  0  0
    1.2237    0.9320   -1.4744 H   0  0  0  0  0
    3.8469   -0.5866   -1.8822 H   0  0  0  0  0
    3.2303   -0.0759   -0.3127 H   0  0  0  0  0
    3.2670    2.2736   -0.9698 H   0  0  0  0  0
    3.8428    1.9041   -2.5913 H   0  0  0  0  0
    6.5716    1.7552   -2.7479 H   0  0  0  0  0
    5.6749    0.2675   -2.6320 H   0  0  0  0  0
    6.9991   -0.5485   -0.7422 H   0  0  0  0  0
    7.9722    0.9083   -0.7271 H   0  0  0  0  0
    7.7961   -1.0780   -3.0301 H   0  0  0  0  0
    9.1795   -0.7819   -1.9619 H   0  0  0  0  0
    8.6686    0.4652   -3.1103 H   0  0  0  0  0
    4.8768    3.4994   -0.1327 H   0  0  0  0  0
    5.5917    3.6270   -1.7328 H   0  0  0  0  0
    7.8058    2.9539   -0.7734 H   0  0  0  0  0
    7.0414    2.6291    0.7782 H   0  0  0  0  0
    7.0609    5.4370   -1.7596 H   0  0  0  0  0
    8.8613    8.2414    0.9393 H   0  0  0  0  0
    6.6952    5.4674    3.7560 H   0  0  0  0  0
    7.1352    3.9267    4.4731 H   0  0  0  0  0
    5.4493    2.7431    3.0598 H   0  0  0  0  0
    5.0378    4.2292    2.2488 H   0  0  0  0  0
    3.9549    6.1431    3.5081 H   0  0  0  0  0
    2.3903    6.7327    5.3252 H   0  0  0  0  0
    1.9279    5.1152    7.1479 H   0  0  0  0  0
    3.0331    2.8955    7.1448 H   0  0  0  0  0
    4.6026    2.2871    5.3385 H   0  0  0  0  0
    0.5797    3.6088    1.3838 H   0  0  0  0  0
    1.1164    0.9943    2.3275 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 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 27 32  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11590

>  <PubChem CID>
18986895

>  <Formula>
C24H31Br2NO5

>  <Molecular Weight>
573.322000

>  <IUPAC Name>
N-[2-[3,5-dibromo-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCC)CCC1=CC(=CC(=C1OCCC2=CC=CC=C2)Br)Br.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCN(CCC)CCC1=CC(=CC(=C1OCCC2=CC=CC=C2)Br)Br.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H29Br2NO.C2H2O4/c1-3-12-25(13-4-2)14-10-19-16-20(23)17-21(24)22(19)26-15-11-18-8-6-5-7-9-18;3-1(4)2(5)6/h5-9,16-17H,3-4,10-15H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
ADIYGXKJAHTEAK-UHFFFAOYSA-N

