
 CHEMBL118815

 69 69  0  0  0  0  0  0  0  0999 V2000
    4.7185    0.4622   -8.5220 C   0  0  0  0  0
    5.9727    1.2818   -8.2622 C   0  0  0  0  0
    6.0695    1.7100   -6.7981 C   0  0  0  0  0
    7.3276    2.5426   -6.5414 C   0  0  0  0  0
    7.4316    2.9487   -5.0705 C   0  0  0  0  0
    8.6787    3.7959   -4.8026 C   0  0  0  0  0
    8.7800    4.1603   -3.3215 C   0  0  0  0  0
   10.0042    5.0302   -3.0193 C   0  0  0  0  0
   10.0719    5.3484   -1.5246 C   0  0  0  0  0
   11.2524    6.2513   -1.1607 C   0  0  0  0  0
   11.2148    6.5786    0.3352 C   0  0  0  0  0
   12.3314    7.3436    0.8013 O   0  0  0  0  0
   12.3904    8.6272    0.3202 C   0  0  0  0  0
   13.4763    8.9433   -0.5123 C   0  0  0  0  0
   13.6330   10.2367   -1.0231 C   0  0  0  0  0
   12.7364   11.2504   -0.6664 C   0  0  0  0  0
   11.6914   10.9479    0.2194 C   0  0  0  0  0
   11.5266    9.6520    0.7240 C   0  0  0  0  0
   10.1812    9.4180    2.0461 Br  0  0  0  0  0
   12.9321   12.6649   -1.1573 C   0  0  0  0  0
   13.4963   13.4901   -0.0926 N   0  0  0  0  0
   13.7044   14.8668   -0.5258 C   0  0  0  0  0
   14.3009   15.6747    0.6261 C   0  0  0  0  0
   14.4895   17.1379    0.2453 C   0  0  0  0  0
   15.1997   18.1171    1.5536 P   0  0  0  0  0
   14.4889   18.1210    2.8627 O   0  0  0  0  0
   16.7367   17.6759    1.6387 O   0  0  0  0  0
   15.3695   19.5814    0.9298 O   0  0  0  0  0
   14.3546    7.9419   -0.8484 O   0  0  0  0  0
   15.7065    8.2803   -0.5398 C   0  0  0  0  0
    4.6724    0.1631   -9.5739 H   0  0  0  0  0
    3.8176    1.0404   -8.2936 H   0  0  0  0  0
    4.7088   -0.4455   -7.9102 H   0  0  0  0  0
    5.9645    2.1665   -8.9096 H   0  0  0  0  0
    6.8529    0.6880   -8.5348 H   0  0  0  0  0
    6.0790    0.8206   -6.1563 H   0  0  0  0  0
    5.1814    2.2939   -6.5267 H   0  0  0  0  0
    7.3089    3.4403   -7.1710 H   0  0  0  0  0
    8.2154    1.9651   -6.8256 H   0  0  0  0  0
    7.4583    2.0482   -4.4446 H   0  0  0  0  0
    6.5369    3.5143   -4.7822 H   0  0  0  0  0
    8.6395    4.7098   -5.4073 H   0  0  0  0  0
    9.5748    3.2419   -5.1074 H   0  0  0  0  0
    8.8289    3.2415   -2.7239 H   0  0  0  0  0
    7.8712    4.6934   -3.0148 H   0  0  0  0  0
    9.9458    5.9612   -3.5952 H   0  0  0  0  0
   10.9178    4.5097   -3.3295 H   0  0  0  0  0
   10.1440    4.4123   -0.9580 H   0  0  0  0  0
    9.1375    5.8355   -1.2191 H   0  0  0  0  0
   11.2076    7.1754   -1.7492 H   0  0  0  0  0
   12.2034    5.7673   -1.4135 H   0  0  0  0  0
   11.2470    5.6388    0.8987 H   0  0  0  0  0
   10.2639    7.0500    0.5945 H   0  0  0  0  0
   14.4564   10.4564   -1.6976 H   0  0  0  0  0
   11.0264   11.7475    0.5418 H   0  0  0  0  0
   11.9622   13.0602   -1.4834 H   0  0  0  0  0
   13.5900   12.6640   -2.0352 H   0  0  0  0  0
   14.3723   13.0779    0.2255 H   0  0  0  0  0
   12.7498   15.3127   -0.8289 H   0  0  0  0  0
   14.3838   14.8984   -1.3860 H   0  0  0  0  0
   15.2683   15.2520    0.9246 H   0  0  0  0  0
   13.6494   15.6165    1.5068 H   0  0  0  0  0
   13.5186   17.5729   -0.0194 H   0  0  0  0  0
   15.1258   17.2137   -0.6437 H   0  0  0  0  0
   17.1247   17.3276    0.8150 H   0  0  0  0  0
   15.6419   20.2181    1.6205 H   0  0  0  0  0
   16.1521    8.8490   -1.3623 H   0  0  0  0  0
   16.2710    7.3494   -0.4302 H   0  0  0  0  0
   15.7928    8.8375    0.4007 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  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  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  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118815

>  <PubChem CID>
10174548

>  <Formula>
C22H39BrNO5P

>  <Molecular Weight>
508.434000

>  <IUPAC Name>
3-[(3-bromo-5-methoxy-4-undecoxyphenyl)methylamino]propylphosphonic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCOC1=C(C=C(C=C1Br)CNCCCP(=O)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=C(C=C(C=C1Br)CNCCCP(=O)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C22H39BrNO5P/c1-3-4-5-6-7-8-9-10-11-14-29-22-20(23)16-19(17-21(22)28-2)18-24-13-12-15-30(25,26)27/h16-17,24H,3-15,18H2,1-2H3,(H2,25,26,27)

>  <InChI Key>
FSCOADFARBASQU-UHFFFAOYSA-N

