
 CHEMBL117715

 60 60  0  0  0  0  0  0  0  0999 V2000
    5.9186    6.4646    8.9599 C   0  0  0  0  0
    6.4958    5.4913    7.9450 C   0  0  0  0  0
    6.7208    6.1599    6.5889 C   0  0  0  0  0
    7.2884    5.1679    5.5731 C   0  0  0  0  0
    7.5484    5.8348    4.2216 C   0  0  0  0  0
    8.1085    4.8311    3.2127 C   0  0  0  0  0
    8.4603    5.5062    1.8885 C   0  0  0  0  0
    9.0725    4.5106    0.9035 C   0  0  0  0  0
    9.4440    5.1617   -0.3216 O   0  0  0  0  0
   10.7607    5.5566   -0.2996 C   0  0  0  0  0
   11.0493    6.9185   -0.1319 C   0  0  0  0  0
   12.3797    7.3401   -0.0375 C   0  0  0  0  0
   13.4313    6.4200   -0.1651 C   0  0  0  0  0
   13.1322    5.0777   -0.4383 C   0  0  0  0  0
   11.8065    4.6473   -0.5102 C   0  0  0  0  0
   11.5104    2.9828   -0.8712 Cl  0  0  0  0  0
   14.8655    6.8725   -0.0431 C   0  0  0  0  0
   15.4374    7.1347   -1.3593 N   0  0  0  0  0
   16.8168    7.5975   -1.2502 C   0  0  0  0  0
   17.3778    7.8778   -2.6424 C   0  0  0  0  0
   18.8350    8.3199   -2.5720 C   0  0  0  0  0
   19.5358    8.6880   -4.1671 P   0  0  0  0  0
   19.4411    7.6313   -5.2118 O   0  0  0  0  0
   18.9138   10.0999   -4.5983 O   0  0  0  0  0
   21.0434    9.1344   -3.8656 O   0  0  0  0  0
    9.9897    7.7788    0.0074 O   0  0  0  0  0
   10.1558    9.0323   -0.6478 C   0  0  0  0  0
    5.7733    5.9652    9.9229 H   0  0  0  0  0
    4.9492    6.8490    8.6269 H   0  0  0  0  0
    6.5909    7.3143    9.1157 H   0  0  0  0  0
    5.8125    4.6415    7.8328 H   0  0  0  0  0
    7.4448    5.0961    8.3262 H   0  0  0  0  0
    7.4111    7.0042    6.7059 H   0  0  0  0  0
    5.7730    6.5663    6.2155 H   0  0  0  0  0
    6.5882    4.3339    5.4431 H   0  0  0  0  0
    8.2251    4.7462    5.9580 H   0  0  0  0  0
    8.2580    6.6609    4.3535 H   0  0  0  0  0
    6.6179    6.2661    3.8335 H   0  0  0  0  0
    7.3767    4.0332    3.0391 H   0  0  0  0  0
    9.0074    4.3602    3.6295 H   0  0  0  0  0
    9.1645    6.3238    2.0769 H   0  0  0  0  0
    7.5716    5.9664    1.4401 H   0  0  0  0  0
    8.3266    3.7510    0.6425 H   0  0  0  0  0
    9.9132    3.9814    1.3695 H   0  0  0  0  0
   12.6107    8.3825    0.1613 H   0  0  0  0  0
   13.9427    4.3670   -0.5929 H   0  0  0  0  0
   15.4373    6.0942    0.4779 H   0  0  0  0  0
   14.9093    7.7700    0.5868 H   0  0  0  0  0
   14.8667    7.8244   -1.8461 H   0  0  0  0  0
   17.4293    6.8333   -0.7572 H   0  0  0  0  0
   16.8651    8.5122   -0.6470 H   0  0  0  0  0
   16.7870    8.6554   -3.1420 H   0  0  0  0  0
   17.3067    6.9789   -3.2675 H   0  0  0  0  0
   19.4321    7.5252   -2.1102 H   0  0  0  0  0
   18.9277    9.2022   -1.9283 H   0  0  0  0  0
   18.6568   10.6898   -3.8673 H   0  0  0  0  0
   21.5427    9.2333   -4.7002 H   0  0  0  0  0
    9.1645    9.4788   -0.7723 H   0  0  0  0  0
   10.5994    8.9191   -1.6436 H   0  0  0  0  0
   10.7525    9.7117   -0.0314 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117715

>  <PubChem CID>
10173327

>  <Formula>
C19H33ClNO5P

>  <Molecular Weight>
421.899000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCOC1=C(C=C(C=C1Cl)CNCCCP(=O)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCCOC1=C(C=C(C=C1Cl)CNCCCP(=O)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C19H33ClNO5P/c1-3-4-5-6-7-8-11-26-19-17(20)13-16(14-18(19)25-2)15-21-10-9-12-27(22,23)24/h13-14,21H,3-12,15H2,1-2H3,(H2,22,23,24)

>  <InChI Key>
GBAYNJCGVHFQTM-UHFFFAOYSA-N

